REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ftm_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.021 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 T N 2.086 116.654 114.554 0.022 0.000 2.779 5 T HA 0.396 4.746 4.350 0.000 0.000 0.296 5 T C 0.306 175.015 174.700 0.014 0.000 0.938 5 T CA -0.266 61.858 62.100 0.041 0.000 1.119 5 T CB 0.523 69.409 68.868 0.031 0.000 0.891 5 T HN 0.537 nan 8.240 nan 0.000 0.526 6 V N 5.271 125.193 119.914 0.013 0.000 2.508 6 V HA 0.086 4.206 4.120 0.000 0.000 0.281 6 V C 0.516 176.610 176.094 -0.001 0.000 1.041 6 V CA -0.457 61.785 62.300 -0.096 0.000 1.016 6 V CB 0.935 32.517 31.823 -0.402 0.000 0.984 6 V HN 0.647 nan 8.190 nan 0.000 0.478 7 V N 6.903 126.796 119.914 -0.034 0.000 2.372 7 V HA 0.171 4.291 4.120 0.000 0.000 0.261 7 V C 0.203 176.284 176.094 -0.022 0.000 1.055 7 V CA -0.232 62.065 62.300 -0.005 0.000 0.930 7 V CB 1.177 32.990 31.823 -0.017 0.000 1.031 7 V HN 0.616 nan 8.190 nan 0.000 0.479 8 V N 4.526 124.453 119.914 0.022 0.000 2.432 8 V HA 0.331 4.451 4.120 0.000 0.000 0.275 8 V C 0.543 176.616 176.094 -0.035 0.000 1.043 8 V CA -0.118 62.176 62.300 -0.009 0.000 0.925 8 V CB 1.657 33.500 31.823 0.034 0.000 0.985 8 V HN 0.889 nan 8.190 nan 0.000 0.466 9 T N 3.798 118.314 114.554 -0.064 0.000 2.829 9 T HA 0.619 4.969 4.350 0.000 0.000 0.282 9 T C -0.262 174.376 174.700 -0.102 0.000 0.990 9 T CA 0.010 62.063 62.100 -0.078 0.000 1.028 9 T CB 1.359 70.183 68.868 -0.073 0.000 0.951 9 T HN 0.928 nan 8.240 nan 0.000 0.460 10 T N 3.454 117.929 114.554 -0.133 0.000 2.681 10 T HA 0.689 5.039 4.350 0.000 0.000 0.296 10 T C -1.715 172.868 174.700 -0.195 0.000 1.157 10 T CA -0.673 61.332 62.100 -0.159 0.000 1.025 10 T CB 1.182 69.951 68.868 -0.165 0.000 1.441 10 T HN 0.689 nan 8.240 nan 0.000 0.504 11 I N 1.430 121.872 120.570 -0.214 0.000 2.686 11 I HA 0.523 4.693 4.170 0.000 0.000 0.295 11 I C -1.063 174.961 176.117 -0.154 0.000 1.114 11 I CA -1.252 59.911 61.300 -0.229 0.000 1.038 11 I CB 1.708 39.459 38.000 -0.414 0.000 1.238 11 I HN 0.579 nan 8.210 nan 0.000 0.420 12 L N 6.218 127.377 121.223 -0.107 0.000 2.536 12 L HA 0.219 4.559 4.340 0.000 0.000 0.282 12 L C -0.618 176.248 176.870 -0.007 0.000 1.147 12 L CA 0.426 55.240 54.840 -0.043 0.000 0.936 12 L CB -0.274 41.785 42.059 0.000 0.000 1.279 12 L HN 0.487 nan 8.230 nan 0.000 0.461 13 E N 2.031 122.240 120.200 0.015 0.000 2.302 13 E HA 0.270 4.620 4.350 0.000 0.000 0.263 13 E C -0.990 175.640 176.600 0.049 0.000 0.897 13 E CA -0.376 56.074 56.400 0.084 0.000 0.809 13 E CB 1.393 31.187 29.700 0.156 0.000 1.270 13 E HN 0.325 nan 8.360 nan 0.000 0.410 14 S N 5.732 121.412 115.700 -0.034 0.000 2.564 14 S HA 0.243 4.713 4.470 0.000 0.000 0.278 14 S C -1.808 172.410 174.600 -0.636 0.000 1.333 14 S CA -0.845 57.203 58.200 -0.252 0.000 1.048 14 S CB 0.979 64.120 63.200 -0.098 0.000 0.900 14 S HN 0.534 nan 8.310 nan 0.000 0.505 15 P HA 0.146 nan 4.420 nan 0.000 0.261 15 P C 0.093 176.892 177.300 -0.835 0.000 1.352 15 P CA 0.060 62.537 63.100 -1.038 0.000 0.891 15 P CB 0.022 30.885 31.700 -1.395 0.000 1.383 16 Y N 0.453 120.512 120.300 -0.402 0.000 2.109 16 Y HA -0.053 4.497 4.550 0.000 0.000 0.285 16 Y C 1.477 177.214 175.900 -0.272 0.000 1.131 16 Y CA 1.204 59.172 58.100 -0.221 0.000 1.121 16 Y CB -0.499 37.914 38.460 -0.079 0.000 0.987 16 Y HN -0.254 nan 8.280 nan 0.000 0.495 17 V N 1.133 121.003 119.914 -0.073 0.000 2.612 17 V HA 0.359 4.479 4.120 0.000 0.000 0.301 17 V C -0.677 175.376 176.094 -0.068 0.000 1.059 17 V CA -0.861 61.372 62.300 -0.113 0.000 0.886 17 V CB 1.673 33.416 31.823 -0.134 0.000 1.007 17 V HN 0.088 nan 8.190 nan 0.000 0.426 18 M N 4.759 124.340 119.600 -0.031 0.000 2.501 18 M HA 0.609 5.090 4.480 0.000 0.000 0.293 18 M C -0.720 175.656 176.300 0.127 0.000 1.192 18 M CA -0.817 54.502 55.300 0.032 0.000 0.886 18 M CB 2.435 35.019 32.600 -0.027 0.000 1.710 18 M HN 0.613 nan 8.290 nan 0.000 0.457 19 M N 3.045 122.718 119.600 0.123 0.000 2.184 19 M HA 0.283 4.763 4.480 0.000 0.000 0.351 19 M C -0.617 175.658 176.300 -0.041 0.000 1.395 19 M CA 0.337 55.664 55.300 0.046 0.000 1.117 19 M CB 0.161 32.793 32.600 0.053 0.000 1.708 19 M HN 0.418 nan 8.290 nan 0.000 0.468 20 K N 3.702 123.998 120.400 -0.174 0.000 2.414 20 K HA -0.001 4.319 4.320 0.000 0.000 0.272 20 K C -0.265 176.253 176.600 -0.136 0.000 0.993 20 K CA 0.070 56.178 56.287 -0.298 0.000 0.964 20 K CB 0.347 32.322 32.500 -0.875 0.000 0.925 20 K HN 0.618 nan 8.250 nan 0.000 0.487 21 K N 2.857 123.236 120.400 -0.035 0.000 2.472 21 K HA -0.151 4.169 4.320 0.000 0.000 0.280 21 K C -0.354 176.375 176.600 0.215 0.000 1.028 21 K CA 0.370 56.701 56.287 0.073 0.000 1.045 21 K CB 0.118 32.654 32.500 0.060 0.000 0.902 21 K HN 0.575 nan 8.250 nan 0.000 0.478 22 N N 2.651 121.444 118.700 0.154 0.000 2.782 22 N HA -0.190 4.550 4.740 0.000 0.000 0.251 22 N C -0.790 174.788 175.510 0.113 0.000 1.101 22 N CA 1.067 54.188 53.050 0.119 0.000 0.764 22 N CB -1.503 37.027 38.487 0.072 0.000 1.122 22 N HN 0.672 nan 8.380 nan 0.000 0.561 23 H N -0.325 118.718 119.070 -0.046 0.000 2.586 23 H HA 0.217 4.773 4.556 0.000 0.000 0.273 23 H C 1.283 176.552 175.328 -0.098 0.000 0.997 23 H CA 0.140 56.141 56.048 -0.078 0.000 1.177 23 H CB 0.523 30.218 29.762 -0.111 0.000 1.471 23 H HN 0.216 nan 8.280 nan 0.000 0.538 24 E N 0.257 120.473 120.200 0.028 0.000 2.130 24 E HA -0.173 4.177 4.350 0.000 0.000 0.196 24 E C 1.131 177.718 176.600 -0.023 0.000 0.998 24 E CA 1.356 57.752 56.400 -0.006 0.000 0.806 24 E CB -0.098 29.607 29.700 0.008 0.000 0.738 24 E HN 0.491 nan 8.360 nan 0.000 0.459 25 M N -0.116 119.464 119.600 -0.033 0.000 2.428 25 M HA 0.147 4.627 4.480 0.000 0.000 0.239 25 M C 0.258 176.525 176.300 -0.054 0.000 1.121 25 M CA -0.047 55.231 55.300 -0.038 0.000 1.019 25 M CB 0.425 33.004 32.600 -0.035 0.000 1.485 25 M HN -0.010 nan 8.290 nan 0.000 0.484 26 L N 0.603 121.781 121.223 -0.075 0.000 2.540 26 L HA 0.436 4.776 4.340 0.000 0.000 0.215 26 L C 0.685 177.522 176.870 -0.055 0.000 1.204 26 L CA -0.281 54.510 54.840 -0.082 0.000 0.841 26 L CB 0.229 42.218 42.059 -0.118 0.000 1.420 26 L HN 0.162 nan 8.230 nan 0.000 0.519 27 E N -1.211 118.962 120.200 -0.044 0.000 2.416 27 E HA 0.597 4.947 4.350 0.000 0.000 0.273 27 E C -0.132 176.459 176.600 -0.016 0.000 0.935 27 E CA -0.290 56.095 56.400 -0.026 0.000 0.784 27 E CB 1.420 31.110 29.700 -0.016 0.000 1.301 27 E HN 1.068 nan 8.360 nan 0.000 0.454 28 G N 0.578 109.383 108.800 0.009 0.000 2.681 28 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 28 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 28 G C 0.543 175.484 174.900 0.068 0.000 1.353 28 G CA 0.281 45.397 45.100 0.027 0.000 0.872 28 G HN 0.889 nan 8.290 nan 0.000 0.557 29 N N 0.381 119.124 118.700 0.071 0.000 2.309 29 N HA -0.059 4.681 4.740 0.000 0.000 0.182 29 N C 1.926 177.516 175.510 0.133 0.000 1.018 29 N CA 1.186 54.328 53.050 0.154 0.000 0.876 29 N CB -0.205 38.314 38.487 0.053 0.000 0.972 29 N HN 0.616 nan 8.380 nan 0.000 0.434 30 E N 1.498 121.732 120.200 0.056 0.000 2.267 30 E HA -0.136 4.214 4.350 0.000 0.000 0.197 30 E C 1.438 178.057 176.600 0.032 0.000 0.998 30 E CA 0.569 57.002 56.400 0.057 0.000 0.830 30 E CB 0.087 29.820 29.700 0.055 0.000 0.751 30 E HN 0.366 nan 8.360 nan 0.000 0.491 31 R N -0.910 119.533 120.500 -0.096 0.000 2.120 31 R HA -0.108 4.232 4.340 0.000 0.000 0.234 31 R C 0.402 176.425 176.300 -0.462 0.000 1.123 31 R CA 0.892 56.812 56.100 -0.301 0.000 0.975 31 R CB -0.027 29.872 30.300 -0.667 0.000 0.866 31 R HN 0.094 nan 8.270 nan 0.000 0.446 32 Y N 0.360 120.660 120.300 -0.000 0.000 2.453 32 Y HA 0.281 4.831 4.550 0.000 0.000 0.326 32 Y C 0.201 176.074 175.900 -0.046 0.000 1.186 32 Y CA -1.216 56.864 58.100 -0.034 0.000 1.200 32 Y CB 1.083 39.532 38.460 -0.018 0.000 1.247 32 Y HN 0.019 nan 8.280 nan 0.000 0.482 33 E N -0.109 120.146 120.200 0.091 0.000 2.413 33 E HA 0.811 5.161 4.350 0.000 0.000 0.277 33 E C -0.790 175.612 176.600 -0.329 0.000 0.958 33 E CA -1.213 55.181 56.400 -0.009 0.000 0.779 33 E CB 2.540 32.306 29.700 0.110 0.000 1.278 33 E HN 0.910 nan 8.360 nan 0.000 0.456 34 G N 0.137 108.464 108.800 -0.789 0.000 2.359 34 G HA2 -0.115 3.845 3.960 0.000 0.000 0.314 34 G HA3 -0.115 3.845 3.960 0.000 0.000 0.314 34 G C -0.629 173.520 174.900 -1.253 0.000 1.364 34 G CA -0.325 43.843 45.100 -1.554 0.000 0.978 34 G HN 0.614 nan 8.290 nan 0.000 0.615 35 Y N -0.061 119.409 120.300 -1.383 0.000 2.114 35 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 35 Y C 2.969 178.769 175.900 -0.168 0.000 1.165 35 Y CA 3.121 60.903 58.100 -0.530 0.000 1.148 35 Y CB -0.406 37.956 38.460 -0.165 0.000 0.972 35 Y HN 0.555 nan 8.280 nan 0.000 0.504 36 C N -1.003 118.361 119.300 0.107 0.000 2.448 36 C HA -0.066 4.394 4.460 0.000 0.000 0.280 36 C C 2.747 177.674 174.990 -0.104 0.000 1.398 36 C CA 0.833 59.872 59.018 0.035 0.000 1.774 36 C CB -1.140 26.665 27.740 0.109 0.000 1.888 36 C HN 0.506 nan 8.230 nan 0.000 0.519 37 V N 0.978 120.821 119.914 -0.119 0.000 2.379 37 V HA -0.150 3.970 4.120 0.000 0.000 0.245 37 V C 2.077 178.152 176.094 -0.031 0.000 1.044 37 V CA 2.057 64.327 62.300 -0.049 0.000 1.036 37 V CB -0.592 31.220 31.823 -0.018 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.453 38 D N 0.006 120.371 120.400 -0.059 0.000 2.117 38 D HA -0.121 4.519 4.640 0.000 0.000 0.198 38 D C 1.949 178.178 176.300 -0.118 0.000 0.982 38 D CA 1.011 55.001 54.000 -0.018 0.000 0.828 38 D CB -0.296 40.547 40.800 0.072 0.000 0.967 38 D HN 0.321 nan 8.370 nan 0.000 0.464 39 L N 1.035 122.111 121.223 -0.244 0.000 2.017 39 L HA -0.082 4.258 4.340 0.000 0.000 0.208 39 L C 2.087 178.816 176.870 -0.235 0.000 1.073 39 L CA 1.860 56.524 54.840 -0.292 0.000 0.745 39 L CB -0.843 40.958 42.059 -0.430 0.000 0.894 39 L HN -0.019 nan 8.230 nan 0.000 0.432 40 A N -0.497 122.183 122.820 -0.234 0.000 1.933 40 A HA -0.113 4.207 4.320 0.000 0.000 0.218 40 A C 2.450 179.782 177.584 -0.420 0.000 1.175 40 A CA 1.841 53.673 52.037 -0.342 0.000 0.628 40 A CB -1.165 17.621 19.000 -0.358 0.000 0.814 40 A HN 0.599 nan 8.150 nan 0.000 0.444 41 A N -0.624 122.094 122.820 -0.170 0.000 1.933 41 A HA -0.136 4.184 4.320 0.000 0.000 0.218 41 A C 2.002 179.539 177.584 -0.077 0.000 1.175 41 A CA 1.613 53.641 52.037 -0.014 0.000 0.628 41 A CB -0.371 18.686 19.000 0.096 0.000 0.814 41 A HN 0.480 nan 8.150 nan 0.000 0.444 42 E N -0.117 120.038 120.200 -0.075 0.000 2.047 42 E HA -0.125 4.225 4.350 0.000 0.000 0.191 42 E C 2.075 178.694 176.600 0.032 0.000 0.987 42 E CA 0.883 57.288 56.400 0.009 0.000 0.799 42 E CB -0.310 29.397 29.700 0.012 0.000 0.752 42 E HN 0.526 nan 8.360 nan 0.000 0.449 43 I N 1.193 121.696 120.570 -0.113 0.000 2.179 43 I HA -0.224 3.946 4.170 0.000 0.000 0.242 43 I C 2.456 178.356 176.117 -0.361 0.000 1.088 43 I CA 1.107 62.324 61.300 -0.139 0.000 1.357 43 I CB -1.450 36.477 38.000 -0.121 0.000 1.051 43 I HN -0.051 nan 8.210 nan 0.000 0.409 44 A N 0.553 122.978 122.820 -0.657 0.000 1.933 44 A HA -0.246 4.074 4.320 0.000 0.000 0.218 44 A C 2.464 179.669 177.584 -0.632 0.000 1.175 44 A CA 1.862 53.155 52.037 -1.239 0.000 0.628 44 A CB -0.528 18.000 19.000 -0.786 0.000 0.814 44 A HN 0.416 nan 8.150 nan 0.000 0.444 45 K N -1.181 119.030 120.400 -0.315 0.000 2.025 45 K HA -0.179 4.141 4.320 0.000 0.000 0.207 45 K C 1.953 178.385 176.600 -0.279 0.000 1.049 45 K CA 1.452 57.593 56.287 -0.244 0.000 0.933 45 K CB -0.319 32.050 32.500 -0.219 0.000 0.714 45 K HN 0.654 nan 8.250 nan 0.000 0.438 46 H N -0.683 118.291 119.070 -0.161 0.000 2.428 46 H HA -0.054 4.502 4.556 0.000 0.000 0.296 46 H C 2.061 177.337 175.328 -0.088 0.000 1.062 46 H CA 1.408 57.395 56.048 -0.101 0.000 1.350 46 H CB 0.080 29.796 29.762 -0.077 0.000 1.403 46 H HN 0.337 nan 8.280 nan 0.000 0.533 47 C N -0.246 119.030 119.300 -0.040 0.000 2.594 47 C HA 0.241 4.701 4.460 0.000 0.000 0.265 47 C C 1.621 176.630 174.990 0.031 0.000 1.351 47 C CA 0.594 59.629 59.018 0.029 0.000 1.744 47 C CB -0.461 27.372 27.740 0.156 0.000 1.890 47 C HN 0.803 nan 8.230 nan 0.000 0.551 48 G N 1.626 110.364 108.800 -0.103 0.000 2.256 48 G HA2 -0.212 3.748 3.960 0.000 0.000 0.272 48 G HA3 -0.212 3.748 3.960 0.000 0.000 0.272 48 G C -0.348 174.607 174.900 0.093 0.000 1.076 48 G CA 0.415 45.498 45.100 -0.027 0.000 0.882 48 G HN 0.750 nan 8.290 nan 0.000 0.497 49 F N -1.750 118.236 119.950 0.061 0.000 2.588 49 F HA 0.886 5.413 4.527 0.000 0.000 0.314 49 F C -0.196 175.695 175.800 0.152 0.000 1.069 49 F CA -2.463 55.585 58.000 0.081 0.000 0.931 49 F CB 1.265 40.305 39.000 0.067 0.000 1.260 49 F HN 0.019 nan 8.300 nan 0.000 0.465 50 K N 1.636 122.301 120.400 0.442 0.000 2.118 50 K HA 0.547 4.867 4.320 0.000 0.000 0.267 50 K C -1.530 175.339 176.600 0.448 0.000 0.991 50 K CA -0.703 55.767 56.287 0.306 0.000 0.916 50 K CB 1.517 34.083 32.500 0.111 0.000 1.041 50 K HN 0.790 nan 8.250 nan 0.000 0.455 51 Y N -1.387 119.037 120.300 0.206 0.000 2.655 51 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 51 Y C -1.320 174.637 175.900 0.095 0.000 1.154 51 Y CA -1.429 56.773 58.100 0.170 0.000 1.055 51 Y CB 1.316 39.944 38.460 0.280 0.000 1.295 51 Y HN 0.331 nan 8.280 nan 0.000 0.465 52 K N 2.585 123.092 120.400 0.178 0.000 2.545 52 K HA 0.514 4.834 4.320 0.000 0.000 0.252 52 K C -1.795 174.904 176.600 0.166 0.000 0.948 52 K CA -0.554 55.787 56.287 0.091 0.000 0.827 52 K CB 1.145 33.674 32.500 0.049 0.000 1.128 52 K HN 0.890 nan 8.250 nan 0.000 0.429 53 L N 4.042 125.373 121.223 0.181 0.000 2.360 53 L HA 0.246 4.586 4.340 0.000 0.000 0.276 53 L C 0.318 177.200 176.870 0.021 0.000 1.121 53 L CA -0.017 54.884 54.840 0.101 0.000 0.845 53 L CB 0.952 43.052 42.059 0.068 0.000 1.143 53 L HN 0.770 nan 8.230 nan 0.000 0.452 54 T N 0.845 115.373 114.554 -0.045 0.000 2.893 54 T HA 0.578 4.928 4.350 0.000 0.000 0.293 54 T C -0.476 174.157 174.700 -0.111 0.000 1.027 54 T CA -0.886 61.188 62.100 -0.044 0.000 0.988 54 T CB 1.903 70.766 68.868 -0.008 0.000 1.043 54 T HN 0.144 nan 8.240 nan 0.000 0.461 55 I N 3.091 123.604 120.570 -0.096 0.000 2.342 55 I HA 0.247 4.417 4.170 0.000 0.000 0.291 55 I C 1.052 177.128 176.117 -0.069 0.000 1.010 55 I CA -1.248 59.986 61.300 -0.111 0.000 1.308 55 I CB 1.084 39.038 38.000 -0.077 0.000 1.400 55 I HN 0.709 nan 8.210 nan 0.000 0.488 56 V N 7.823 127.683 119.914 -0.090 0.000 2.644 56 V HA -0.040 4.080 4.120 0.000 0.000 0.303 56 V C 1.688 177.758 176.094 -0.040 0.000 1.058 56 V CA 1.066 63.325 62.300 -0.067 0.000 1.228 56 V CB 0.740 32.504 31.823 -0.098 0.000 0.861 56 V HN 1.051 nan 8.190 nan 0.000 0.484 57 G N 5.197 113.987 108.800 -0.017 0.000 2.505 57 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 57 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 57 G C 0.898 175.798 174.900 -0.001 0.000 1.145 57 G CA 0.996 46.094 45.100 -0.004 0.000 0.761 57 G HN 1.041 nan 8.290 nan 0.000 0.571 58 D N -0.909 119.492 120.400 0.001 0.000 2.349 58 D HA 0.231 4.871 4.640 0.000 0.000 0.214 58 D C 1.654 177.955 176.300 0.001 0.000 1.063 58 D CA 0.475 54.480 54.000 0.009 0.000 0.847 58 D CB -0.621 40.193 40.800 0.024 0.000 0.933 58 D HN 0.524 nan 8.370 nan 0.000 0.513 59 G N 0.401 109.186 108.800 -0.025 0.000 2.179 59 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 59 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 59 G C 0.037 174.899 174.900 -0.063 0.000 1.010 59 G CA 0.589 45.661 45.100 -0.047 0.000 0.736 59 G HN 0.509 nan 8.290 nan 0.000 0.513 60 K N -1.780 118.587 120.400 -0.056 0.000 2.295 60 K HA 0.622 4.942 4.320 0.000 0.000 0.239 60 K C 0.593 177.136 176.600 -0.095 0.000 0.991 60 K CA -1.106 55.174 56.287 -0.012 0.000 0.845 60 K CB 1.170 33.717 32.500 0.078 0.000 1.197 60 K HN -0.015 nan 8.250 nan 0.000 0.441 61 Y N 0.516 120.852 120.300 0.060 0.000 2.176 61 Y HA 0.075 4.626 4.550 0.000 0.000 0.291 61 Y C 1.099 177.057 175.900 0.095 0.000 1.122 61 Y CA 1.189 59.321 58.100 0.055 0.000 1.128 61 Y CB 0.483 38.973 38.460 0.050 0.000 1.005 61 Y HN 0.806 nan 8.280 nan 0.000 0.509 62 G N -0.657 108.320 108.800 0.295 0.000 2.404 62 G HA2 0.468 4.428 3.960 0.000 0.000 0.230 62 G HA3 0.468 4.428 3.960 0.000 0.000 0.230 62 G C -1.649 173.496 174.900 0.408 0.000 1.516 62 G CA -0.544 44.750 45.100 0.324 0.000 1.026 62 G HN 0.456 nan 8.290 nan 0.000 0.660 63 A N 2.317 125.340 122.820 0.339 0.000 2.587 63 A HA 0.944 5.264 4.320 0.000 0.000 0.293 63 A C -0.257 177.168 177.584 -0.264 0.000 1.087 63 A CA -0.789 51.311 52.037 0.105 0.000 0.692 63 A CB 1.793 20.811 19.000 0.029 0.000 1.291 63 A HN 1.130 nan 8.150 nan 0.000 0.407 64 R N 1.294 121.284 120.500 -0.850 0.000 2.265 64 R HA 0.248 4.588 4.340 0.000 0.000 0.319 64 R C -0.915 175.102 176.300 -0.472 0.000 1.006 64 R CA -0.485 54.983 56.100 -1.053 0.000 0.880 64 R CB 0.698 30.024 30.300 -1.622 0.000 1.077 64 R HN 0.838 nan 8.270 nan 0.000 0.454 65 D N 3.372 123.594 120.400 -0.297 0.000 2.450 65 D HA -0.019 4.621 4.640 0.000 0.000 0.247 65 D C 0.756 176.964 176.300 -0.154 0.000 1.162 65 D CA 0.299 54.201 54.000 -0.163 0.000 0.879 65 D CB 1.473 42.215 40.800 -0.097 0.000 1.163 65 D HN 0.715 nan 8.370 nan 0.000 0.472 66 A N 3.808 126.561 122.820 -0.112 0.000 1.908 66 A HA -0.201 4.119 4.320 0.000 0.000 0.218 66 A C 1.958 179.505 177.584 -0.062 0.000 1.181 66 A CA 2.498 54.484 52.037 -0.085 0.000 0.627 66 A CB -0.804 nan 19.000 nan 0.000 0.818 66 A HN 0.762 nan 8.150 nan 0.000 0.445 67 D N -1.198 119.172 120.400 -0.050 0.000 2.106 67 D HA -0.060 4.580 4.640 0.000 0.000 0.203 67 D C 2.177 178.456 176.300 -0.036 0.000 0.977 67 D CA 2.269 56.248 54.000 -0.035 0.000 0.844 67 D CB -1.298 nan 40.800 nan 0.000 1.002 67 D HN 0.642 nan 8.370 nan 0.000 0.461 68 T N -3.327 111.202 114.554 -0.041 0.000 3.023 68 T HA 0.018 4.368 4.350 0.000 0.000 0.266 68 T C 1.231 175.911 174.700 -0.034 0.000 1.093 68 T CA 1.438 63.518 62.100 -0.033 0.000 1.129 68 T CB 0.043 68.892 68.868 -0.032 0.000 0.899 68 T HN 0.289 nan 8.240 nan 0.000 0.491 69 K N 0.068 120.427 120.400 -0.067 0.000 3.407 69 K HA -0.120 4.200 4.320 0.000 0.000 0.312 69 K C -0.107 176.453 176.600 -0.067 0.000 1.302 69 K CA 0.494 56.728 56.287 -0.088 0.000 0.931 69 K CB -2.579 29.904 32.500 -0.029 0.000 1.257 69 K HN 0.587 nan 8.250 nan 0.000 0.454 70 I N 0.624 121.174 120.570 -0.034 0.000 2.365 70 I HA 0.143 4.313 4.170 0.000 0.000 0.291 70 I C 0.670 176.836 176.117 0.081 0.000 1.004 70 I CA -0.632 60.727 61.300 0.099 0.000 1.311 70 I CB 0.439 38.458 38.000 0.032 0.000 1.401 70 I HN -0.038 nan 8.210 nan 0.000 0.491 71 W N 6.374 127.837 121.300 0.272 0.000 2.272 71 W HA 0.177 4.837 4.660 0.000 0.000 0.318 71 W C 0.483 177.129 176.519 0.212 0.000 1.255 71 W CA -0.088 57.371 57.345 0.190 0.000 1.200 71 W CB 0.504 30.022 29.460 0.096 0.000 1.170 71 W HN 0.526 nan 8.180 nan 0.000 0.549 72 N N 1.706 120.622 118.700 0.361 0.000 2.741 72 N HA 0.790 5.530 4.740 0.000 0.000 0.310 72 N C 0.530 176.179 175.510 0.231 0.000 1.295 72 N CA 0.045 53.240 53.050 0.241 0.000 0.893 72 N CB 0.233 38.800 38.487 0.134 0.000 1.247 72 N HN 0.697 nan 8.380 nan 0.000 0.596 73 G N -0.703 108.182 108.800 0.142 0.000 2.601 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 73 G C 0.618 175.553 174.900 0.060 0.000 1.294 73 G CA 0.480 45.633 45.100 0.089 0.000 0.912 73 G HN 0.672 nan 8.290 nan 0.000 0.574 74 M N -0.433 119.171 119.600 0.007 0.000 2.229 74 M HA -0.075 4.405 4.480 0.000 0.000 0.264 74 M C 2.762 179.040 176.300 -0.037 0.000 1.063 74 M CA 1.852 57.133 55.300 -0.031 0.000 1.114 74 M CB -0.508 32.050 32.600 -0.069 0.000 1.387 74 M HN 0.382 nan 8.290 nan 0.000 0.420 75 V N 0.400 120.312 119.914 -0.003 0.000 2.255 75 V HA -0.220 3.900 4.120 0.000 0.000 0.247 75 V C 2.606 178.615 176.094 -0.141 0.000 1.051 75 V CA 2.295 64.520 62.300 -0.124 0.000 1.018 75 V CB -1.720 30.045 31.823 -0.096 0.000 0.641 75 V HN 0.621 nan 8.190 nan 0.000 0.445 76 G N -0.718 108.130 108.800 0.079 0.000 2.442 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 76 G C 1.457 176.428 174.900 0.119 0.000 1.141 76 G CA 0.862 46.071 45.100 0.183 0.000 0.763 76 G HN 0.582 nan 8.290 nan 0.000 0.554 77 E N -0.005 120.237 120.200 0.070 0.000 2.110 77 E HA -0.061 4.289 4.350 0.000 0.000 0.193 77 E C 2.565 179.141 176.600 -0.039 0.000 0.988 77 E CA 0.558 56.983 56.400 0.042 0.000 0.804 77 E CB -0.159 29.546 29.700 0.008 0.000 0.745 77 E HN 0.425 nan 8.360 nan 0.000 0.458 78 L N 0.354 121.503 121.223 -0.123 0.000 2.072 78 L HA -0.133 4.207 4.340 0.000 0.000 0.205 78 L C 2.499 179.221 176.870 -0.247 0.000 1.079 78 L CA 0.561 55.291 54.840 -0.184 0.000 0.752 78 L CB -0.334 41.580 42.059 -0.241 0.000 0.906 78 L HN 0.015 nan 8.230 nan 0.000 0.436 79 V N -1.030 118.657 119.914 -0.378 0.000 2.407 79 V HA -0.289 3.831 4.120 0.000 0.000 0.248 79 V C 1.738 177.476 176.094 -0.594 0.000 1.055 79 V CA 1.725 63.676 62.300 -0.580 0.000 1.049 79 V CB -0.624 30.678 31.823 -0.867 0.000 0.662 79 V HN 0.375 nan 8.190 nan 0.000 0.455 80 Y N 0.165 120.442 120.300 -0.037 0.000 2.468 80 Y HA 0.473 5.023 4.550 0.000 0.000 0.268 80 Y C 1.827 177.710 175.900 -0.027 0.000 1.177 80 Y CA 0.097 58.188 58.100 -0.016 0.000 1.265 80 Y CB -0.202 38.263 38.460 0.008 0.000 1.103 80 Y HN 0.294 nan 8.280 nan 0.000 0.522 81 G N 0.124 108.933 108.800 0.016 0.000 2.143 81 G HA2 -0.297 3.664 3.960 0.000 0.000 0.248 81 G HA3 -0.297 3.664 3.960 0.000 0.000 0.248 81 G C 1.309 176.215 174.900 0.010 0.000 0.991 81 G CA 0.415 45.514 45.100 -0.001 0.000 0.689 81 G HN 0.271 nan 8.290 nan 0.000 0.522 82 K N -0.286 120.131 120.400 0.028 0.000 2.365 82 K HA 0.474 4.794 4.320 0.000 0.000 0.197 82 K C 1.160 177.754 176.600 -0.009 0.000 1.042 82 K CA 1.236 57.535 56.287 0.020 0.000 0.987 82 K CB 0.355 32.881 32.500 0.043 0.000 0.779 82 K HN 1.127 nan 8.250 nan 0.000 0.484 83 A N 0.616 123.416 122.820 -0.033 0.000 2.556 83 A HA 0.406 4.726 4.320 0.000 0.000 0.294 83 A C -0.478 177.056 177.584 -0.083 0.000 1.091 83 A CA -0.677 51.327 52.037 -0.054 0.000 0.704 83 A CB 1.226 20.192 19.000 -0.057 0.000 1.300 83 A HN -0.080 nan 8.150 nan 0.000 0.406 84 D N -0.066 120.275 120.400 -0.099 0.000 2.301 84 D HA 0.205 4.845 4.640 0.000 0.000 0.206 84 D C 0.107 176.312 176.300 -0.158 0.000 0.979 84 D CA 1.214 55.133 54.000 -0.134 0.000 0.874 84 D CB 0.765 41.468 40.800 -0.161 0.000 0.968 84 D HN 0.473 nan 8.370 nan 0.000 0.510 85 I N -0.344 120.140 120.570 -0.142 0.000 2.828 85 I HA 0.416 4.586 4.170 0.000 0.000 0.295 85 I C -2.053 174.000 176.117 -0.108 0.000 1.459 85 I CA -0.802 60.416 61.300 -0.137 0.000 1.015 85 I CB 2.132 40.039 38.000 -0.154 0.000 1.345 85 I HN -0.201 nan 8.210 nan 0.000 0.449 86 A N 7.772 130.532 122.820 -0.099 0.000 2.304 86 A HA 0.789 5.109 4.320 0.000 0.000 0.314 86 A C -1.043 176.519 177.584 -0.036 0.000 1.187 86 A CA -0.408 51.584 52.037 -0.075 0.000 0.810 86 A CB 0.687 19.638 19.000 -0.082 0.000 1.183 86 A HN 0.558 nan 8.150 nan 0.000 0.487 87 I N 2.664 123.204 120.570 -0.051 0.000 2.502 87 I HA 0.579 4.749 4.170 0.000 0.000 0.276 87 I C 0.214 176.305 176.117 -0.044 0.000 1.057 87 I CA 0.084 61.351 61.300 -0.056 0.000 1.163 87 I CB 1.077 39.008 38.000 -0.115 0.000 1.288 87 I HN 0.780 nan 8.210 nan 0.000 0.479 88 A N 7.413 130.249 122.820 0.026 0.000 2.564 88 A HA 0.740 5.060 4.320 0.000 0.000 0.291 88 A C -2.800 174.741 177.584 -0.072 0.000 1.102 88 A CA -1.010 51.007 52.037 -0.035 0.000 0.660 88 A CB 1.460 20.408 19.000 -0.087 0.000 1.283 88 A HN 0.308 nan 8.150 nan 0.000 0.430 89 P HA 0.273 nan 4.420 nan 0.000 0.230 89 P C -0.880 175.876 177.300 -0.908 0.000 1.791 89 P CA 0.209 62.499 63.100 -1.351 0.000 1.020 89 P CB -0.361 30.284 31.700 -1.758 0.000 1.977 90 L N 2.295 123.314 121.223 -0.340 0.000 2.265 90 L HA 0.350 4.690 4.340 0.000 0.000 0.289 90 L C 0.066 176.975 176.870 0.065 0.000 1.033 90 L CA 0.011 54.874 54.840 0.039 0.000 0.814 90 L CB 1.037 43.246 42.059 0.249 0.000 1.203 90 L HN -0.042 nan 8.230 nan 0.000 0.423 91 T N 6.276 120.855 114.554 0.042 0.000 2.870 91 T HA 0.333 4.683 4.350 0.000 0.000 0.300 91 T C 0.530 175.050 174.700 -0.300 0.000 0.989 91 T CA 0.029 62.115 62.100 -0.022 0.000 1.139 91 T CB 0.045 68.895 68.868 -0.030 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.534 124.750 120.570 -0.591 0.000 2.505 92 I HA 0.199 4.369 4.170 0.000 0.000 0.287 92 I C 1.124 176.962 176.117 -0.465 0.000 1.104 92 I CA -0.006 60.666 61.300 -1.047 0.000 1.387 92 I CB -0.001 37.501 38.000 -0.830 0.000 1.404 92 I HN 0.718 nan 8.210 nan 0.000 0.528 93 T N 2.729 117.107 114.554 -0.294 0.000 2.906 93 T HA 0.335 4.685 4.350 0.000 0.000 0.295 93 T C 0.463 175.168 174.700 0.009 0.000 1.075 93 T CA -0.903 61.150 62.100 -0.080 0.000 1.005 93 T CB 1.858 70.732 68.868 0.010 0.000 1.136 93 T HN 0.359 nan 8.240 nan 0.000 0.498 94 L N 2.603 123.839 121.223 0.021 0.000 2.017 94 L HA -0.007 4.333 4.340 0.000 0.000 0.208 94 L C 2.696 179.625 176.870 0.099 0.000 1.073 94 L CA 2.610 57.479 54.840 0.047 0.000 0.745 94 L CB -0.984 41.091 42.059 0.027 0.000 0.894 94 L HN 0.798 nan 8.230 nan 0.000 0.432 95 V N -2.266 117.729 119.914 0.135 0.000 2.490 95 V HA -0.228 3.892 4.120 0.000 0.000 0.250 95 V C 2.543 178.805 176.094 0.280 0.000 1.061 95 V CA 1.945 64.386 62.300 0.234 0.000 1.064 95 V CB -1.009 30.981 31.823 0.278 0.000 0.670 95 V HN 0.506 nan 8.190 nan 0.000 0.461 96 R N 0.276 120.905 120.500 0.215 0.000 2.093 96 R HA -0.009 4.331 4.340 0.000 0.000 0.224 96 R C 2.420 178.752 176.300 0.054 0.000 1.101 96 R CA 1.388 57.530 56.100 0.070 0.000 0.979 96 R CB -0.305 30.159 30.300 0.274 0.000 0.877 96 R HN 0.625 nan 8.270 nan 0.000 0.441 97 E N 1.220 121.545 120.200 0.209 0.000 2.265 97 E HA -0.177 4.173 4.350 0.000 0.000 0.196 97 E C 1.257 177.880 176.600 0.038 0.000 0.996 97 E CA 1.052 57.557 56.400 0.174 0.000 0.832 97 E CB 0.196 30.010 29.700 0.191 0.000 0.756 97 E HN 0.316 nan 8.360 nan 0.000 0.491 98 E N -0.757 119.462 120.200 0.032 0.000 2.274 98 E HA -0.122 4.228 4.350 0.000 0.000 0.194 98 E C 1.827 178.399 176.600 -0.047 0.000 0.996 98 E CA 1.215 57.625 56.400 0.016 0.000 0.840 98 E CB 0.381 30.122 29.700 0.069 0.000 0.772 98 E HN 0.360 nan 8.360 nan 0.000 0.491 99 V N -1.592 118.230 119.914 -0.153 0.000 3.570 99 V HA 0.267 4.387 4.120 0.000 0.000 0.257 99 V C 0.702 176.591 176.094 -0.340 0.000 1.272 99 V CA -0.252 61.882 62.300 -0.277 0.000 1.079 99 V CB -0.231 31.300 31.823 -0.486 0.000 0.829 99 V HN 0.123 nan 8.190 nan 0.000 0.454 100 I N -2.811 117.551 120.570 -0.346 0.000 3.174 100 I HA 0.761 4.931 4.170 0.000 0.000 0.313 100 I C -1.571 174.352 176.117 -0.322 0.000 1.155 100 I CA -0.843 60.229 61.300 -0.381 0.000 0.977 100 I CB 2.145 39.822 38.000 -0.538 0.000 1.248 100 I HN -0.213 nan 8.210 nan 0.000 0.453 101 D N 1.969 122.177 120.400 -0.321 0.000 2.163 101 D HA 0.556 5.196 4.640 0.000 0.000 0.248 101 D C -1.312 174.805 176.300 -0.305 0.000 1.035 101 D CA 0.270 54.148 54.000 -0.203 0.000 0.872 101 D CB 1.834 42.562 40.800 -0.120 0.000 1.183 101 D HN 0.307 nan 8.370 nan 0.000 0.445 102 F N 0.408 120.341 119.950 -0.029 0.000 2.532 102 F HA 0.260 4.787 4.527 0.000 0.000 0.321 102 F C 1.057 176.867 175.800 0.017 0.000 1.089 102 F CA -0.799 57.200 58.000 -0.001 0.000 0.926 102 F CB 1.537 40.536 39.000 -0.001 0.000 1.168 102 F HN 0.144 nan 8.300 nan 0.000 0.459 103 S N 2.015 117.879 115.700 0.272 0.000 2.634 103 S HA 0.394 4.864 4.470 0.000 0.000 0.261 103 S C -0.034 174.669 174.600 0.171 0.000 1.271 103 S CA -1.027 57.282 58.200 0.182 0.000 0.985 103 S CB 0.590 63.901 63.200 0.184 0.000 0.968 103 S HN 0.387 nan 8.310 nan 0.000 0.568 104 K N 1.857 122.325 120.400 0.113 0.000 2.336 104 K HA 0.240 4.560 4.320 0.000 0.000 0.262 104 K C -2.304 174.346 176.600 0.084 0.000 0.992 104 K CA -1.663 54.665 56.287 0.069 0.000 0.927 104 K CB -0.432 32.099 32.500 0.050 0.000 0.956 104 K HN 0.540 nan 8.250 nan 0.000 0.495 105 P HA -0.021 nan 4.420 nan 0.000 0.268 105 P C 0.124 177.451 177.300 0.044 0.000 1.204 105 P CA 0.146 63.213 63.100 -0.055 0.000 0.768 105 P CB 0.124 31.728 31.700 -0.160 0.000 0.842 106 F N 0.765 120.767 119.950 0.086 0.000 2.721 106 F HA 0.522 5.049 4.527 0.000 0.000 0.301 106 F C 0.534 176.407 175.800 0.122 0.000 1.096 106 F CA -0.400 57.673 58.000 0.122 0.000 1.308 106 F CB 0.226 39.338 39.000 0.186 0.000 1.086 106 F HN 0.093 nan 8.300 nan 0.000 0.587 107 M N 0.461 119.900 119.600 -0.269 0.000 2.414 107 M HA 0.442 4.922 4.480 0.000 0.000 0.287 107 M C -1.491 174.547 176.300 -0.436 0.000 1.181 107 M CA -0.335 54.803 55.300 -0.270 0.000 0.933 107 M CB 2.275 34.722 32.600 -0.253 0.000 1.732 107 M HN -0.107 nan 8.290 nan 0.000 0.486 108 S N 5.003 120.500 115.700 -0.338 0.000 2.509 108 S HA 0.897 5.367 4.470 0.000 0.000 0.297 108 S C -1.020 173.355 174.600 -0.375 0.000 1.118 108 S CA -0.792 57.208 58.200 -0.333 0.000 1.074 108 S CB 1.384 64.459 63.200 -0.209 0.000 1.038 108 S HN 0.554 nan 8.310 nan 0.000 0.498 109 L N -0.315 120.671 121.223 -0.396 0.000 2.963 109 L HA 1.025 5.365 4.340 0.000 0.000 0.273 109 L C -0.389 176.306 176.870 -0.292 0.000 1.078 109 L CA -0.825 53.809 54.840 -0.344 0.000 0.970 109 L CB 0.772 42.565 42.059 -0.444 0.000 1.564 109 L HN 0.784 nan 8.230 nan 0.000 0.381 110 G N -0.343 108.308 108.800 -0.248 0.000 2.677 110 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 110 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 110 G C -1.331 173.417 174.900 -0.253 0.000 1.435 110 G CA -0.808 44.135 45.100 -0.261 0.000 0.826 110 G HN 0.623 nan 8.290 nan 0.000 0.491 111 I N 1.530 121.887 120.570 -0.354 0.000 2.648 111 I HA 0.340 4.510 4.170 0.000 0.000 0.284 111 I C 0.926 176.913 176.117 -0.218 0.000 1.153 111 I CA 0.370 61.475 61.300 -0.325 0.000 1.426 111 I CB 1.136 38.807 38.000 -0.549 0.000 1.381 111 I HN 0.628 nan 8.210 nan 0.000 0.571 112 S N 6.018 121.639 115.700 -0.133 0.000 2.720 112 S HA 0.720 5.190 4.470 0.000 0.000 0.287 112 S C -0.803 173.764 174.600 -0.055 0.000 1.168 112 S CA -0.967 57.188 58.200 -0.074 0.000 0.832 112 S CB 1.723 64.899 63.200 -0.041 0.000 1.166 112 S HN 0.393 nan 8.310 nan 0.000 0.493 113 I N 1.435 121.988 120.570 -0.029 0.000 2.378 113 I HA 0.429 4.599 4.170 0.000 0.000 0.291 113 I C -0.360 175.760 176.117 0.005 0.000 0.992 113 I CA -0.490 60.793 61.300 -0.029 0.000 1.154 113 I CB 1.758 39.735 38.000 -0.037 0.000 1.315 113 I HN 0.655 nan 8.210 nan 0.000 0.448 114 M N 8.533 128.150 119.600 0.029 0.000 2.205 114 M HA 0.653 5.133 4.480 0.000 0.000 0.344 114 M C -1.194 175.149 176.300 0.072 0.000 1.085 114 M CA -0.509 54.841 55.300 0.083 0.000 1.001 114 M CB 1.300 34.002 32.600 0.169 0.000 1.626 114 M HN 0.635 nan 8.290 nan 0.000 0.442 115 I N 0.914 121.520 120.570 0.061 0.000 2.892 115 I HA 0.597 4.767 4.170 0.000 0.000 0.306 115 I C -1.040 175.114 176.117 0.063 0.000 1.078 115 I CA -1.144 60.186 61.300 0.051 0.000 1.032 115 I CB 1.944 39.958 38.000 0.024 0.000 1.229 115 I HN 0.681 nan 8.210 nan 0.000 0.435 116 K N 2.951 123.390 120.400 0.064 0.000 2.298 116 K HA 0.247 4.567 4.320 0.000 0.000 0.280 116 K C -0.381 176.245 176.600 0.043 0.000 1.032 116 K CA -0.354 55.968 56.287 0.059 0.000 0.958 116 K CB 0.701 33.238 32.500 0.063 0.000 0.978 116 K HN 0.566 nan 8.250 nan 0.000 0.472 117 K N 1.970 122.392 120.400 0.037 0.000 2.511 117 K HA -0.051 4.269 4.320 0.000 0.000 0.280 117 K C 0.804 177.419 176.600 0.025 0.000 1.008 117 K CA 1.223 57.527 56.287 0.029 0.000 1.050 117 K CB 0.302 32.817 32.500 0.026 0.000 0.889 117 K HN 0.962 nan 8.250 nan 0.000 0.484 118 G N 1.608 110.420 108.800 0.020 0.000 2.213 118 G HA2 -0.286 3.674 3.960 0.000 0.000 0.226 118 G HA3 -0.286 3.674 3.960 0.000 0.000 0.226 118 G C 0.287 175.197 174.900 0.016 0.000 0.992 118 G CA 0.216 45.326 45.100 0.017 0.000 0.632 118 G HN 0.735 nan 8.290 nan 0.000 0.511 119 T N 1.552 116.117 114.554 0.018 0.000 2.870 119 T HA 0.534 4.884 4.350 0.000 0.000 0.300 119 T C -1.329 173.374 174.700 0.006 0.000 0.989 119 T CA -0.567 61.542 62.100 0.015 0.000 1.139 119 T CB 1.489 70.368 68.868 0.020 0.000 0.920 119 T HN 0.197 nan 8.240 nan 0.000 0.537 120 P HA 0.291 nan 4.420 nan 0.000 0.235 120 P C -0.989 176.303 177.300 -0.013 0.000 1.765 120 P CA -0.251 62.847 63.100 -0.004 0.000 1.034 120 P CB -0.507 31.192 31.700 -0.002 0.000 1.984 121 I N 1.092 121.653 120.570 -0.016 0.000 2.571 121 I HA 0.245 4.415 4.170 0.000 0.000 0.289 121 I C 0.963 177.066 176.117 -0.024 0.000 1.115 121 I CA -0.644 60.638 61.300 -0.031 0.000 1.045 121 I CB 1.772 39.743 38.000 -0.049 0.000 1.238 121 I HN 0.099 nan 8.210 nan 0.000 0.424 122 E N 3.563 123.749 120.200 -0.024 0.000 2.572 122 E HA 0.402 4.752 4.350 0.000 0.000 0.220 122 E C 0.440 177.032 176.600 -0.013 0.000 0.945 122 E CA 0.654 57.046 56.400 -0.014 0.000 1.070 122 E CB 0.805 30.500 29.700 -0.009 0.000 1.090 122 E HN 0.730 nan 8.360 nan 0.000 0.506 123 S N -3.146 112.540 115.700 -0.023 0.000 2.643 123 S HA 0.695 5.165 4.470 0.000 0.000 0.270 123 S C 1.318 175.904 174.600 -0.022 0.000 1.166 123 S CA 0.065 58.261 58.200 -0.008 0.000 0.815 123 S CB 1.014 64.217 63.200 0.005 0.000 1.139 123 S HN 0.835 nan 8.310 nan 0.000 0.472 124 A N 0.464 123.305 122.820 0.035 0.000 1.930 124 A HA 0.242 4.562 4.320 0.000 0.000 0.217 124 A C 2.244 179.840 177.584 0.020 0.000 1.175 124 A CA 2.029 54.103 52.037 0.061 0.000 0.627 124 A CB -1.903 17.282 19.000 0.308 0.000 0.815 124 A HN 1.355 nan 8.150 nan 0.000 0.443 125 E N 0.402 120.617 120.200 0.026 0.000 2.110 125 E HA -0.263 4.087 4.350 0.000 0.000 0.193 125 E C 1.616 178.197 176.600 -0.032 0.000 0.988 125 E CA 1.634 58.032 56.400 -0.003 0.000 0.804 125 E CB -0.864 28.829 29.700 -0.012 0.000 0.745 125 E HN 0.640 nan 8.360 nan 0.000 0.458 126 D N 0.179 120.551 120.400 -0.045 0.000 2.117 126 D HA -0.072 4.568 4.640 0.000 0.000 0.197 126 D C 2.119 178.357 176.300 -0.104 0.000 0.987 126 D CA 0.950 54.914 54.000 -0.060 0.000 0.829 126 D CB -0.260 40.508 40.800 -0.054 0.000 0.961 126 D HN 0.429 nan 8.370 nan 0.000 0.460 127 L N 0.957 122.067 121.223 -0.188 0.000 2.012 127 L HA -0.197 4.143 4.340 0.000 0.000 0.210 127 L C 2.551 179.267 176.870 -0.256 0.000 1.073 127 L CA 1.538 56.155 54.840 -0.372 0.000 0.748 127 L CB -0.583 40.987 42.059 -0.815 0.000 0.891 127 L HN 0.091 nan 8.230 nan 0.000 0.431 128 S N -0.662 114.948 115.700 -0.149 0.000 2.447 128 S HA -0.155 4.316 4.470 0.000 0.000 0.233 128 S C 1.651 176.254 174.600 0.005 0.000 1.006 128 S CA 0.773 58.974 58.200 0.002 0.000 0.957 128 S CB -0.253 62.981 63.200 0.057 0.000 0.773 128 S HN 0.392 nan 8.310 nan 0.000 0.507 129 K N 1.048 121.434 120.400 -0.022 0.000 2.437 129 K HA 0.164 4.484 4.320 0.000 0.000 0.198 129 K C 0.085 176.672 176.600 -0.021 0.000 1.024 129 K CA -0.002 56.276 56.287 -0.015 0.000 1.148 129 K CB 0.174 32.664 32.500 -0.016 0.000 0.860 129 K HN 0.725 nan 8.250 nan 0.000 0.515 130 Q N -1.691 118.090 119.800 -0.032 0.000 2.511 130 Q HA 0.248 4.588 4.340 0.000 0.000 0.289 130 Q C 0.159 176.123 176.000 -0.060 0.000 1.021 130 Q CA -0.870 54.912 55.803 -0.035 0.000 0.785 130 Q CB 1.163 29.883 28.738 -0.031 0.000 1.472 130 Q HN -0.027 nan 8.270 nan 0.000 0.411 131 T N -4.178 110.342 114.554 -0.057 0.000 3.058 131 T HA 0.217 4.567 4.350 0.000 0.000 0.278 131 T C 0.859 175.531 174.700 -0.046 0.000 0.974 131 T CA 0.344 62.389 62.100 -0.092 0.000 0.893 131 T CB 0.089 68.924 68.868 -0.055 0.000 1.138 131 T HN 0.645 nan 8.240 nan 0.000 0.529 132 E N 1.003 121.193 120.200 -0.018 0.000 2.106 132 E HA 0.097 4.447 4.350 0.000 0.000 0.192 132 E C -0.009 176.605 176.600 0.023 0.000 0.984 132 E CA 0.593 56.996 56.400 0.005 0.000 0.806 132 E CB 0.053 29.756 29.700 0.006 0.000 0.750 132 E HN 0.605 nan 8.360 nan 0.000 0.458 133 I N 1.533 122.118 120.570 0.024 0.000 2.321 133 I HA 0.240 4.410 4.170 0.000 0.000 0.291 133 I C 0.077 176.251 176.117 0.094 0.000 0.998 133 I CA -0.751 60.586 61.300 0.061 0.000 1.227 133 I CB 1.515 39.542 38.000 0.046 0.000 1.368 133 I HN 0.021 nan 8.210 nan 0.000 0.466 134 A N 6.984 129.881 122.820 0.129 0.000 2.304 134 A HA 0.723 5.043 4.320 0.000 0.000 0.271 134 A C -0.963 176.692 177.584 0.117 0.000 1.091 134 A CA -0.035 52.089 52.037 0.146 0.000 0.812 134 A CB 0.487 19.646 19.000 0.265 0.000 1.056 134 A HN 0.713 nan 8.150 nan 0.000 0.489 135 Y N -2.309 118.012 120.300 0.036 0.000 2.558 135 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 135 Y C -0.048 175.800 175.900 -0.086 0.000 1.125 135 Y CA -0.507 57.434 58.100 -0.264 0.000 1.039 135 Y CB 0.649 38.979 38.460 -0.218 0.000 1.331 135 Y HN 1.098 nan 8.280 nan 0.000 0.456 136 G N 0.174 108.974 108.800 -0.001 0.000 2.782 136 G HA2 0.701 4.661 3.960 0.000 0.000 0.304 136 G HA3 0.701 4.661 3.960 0.000 0.000 0.304 136 G C -1.196 173.852 174.900 0.248 0.000 1.315 136 G CA -0.414 44.720 45.100 0.056 0.000 0.791 136 G HN 1.244 nan 8.290 nan 0.000 0.519 137 T N -2.764 112.040 114.554 0.418 0.000 2.778 137 T HA 0.653 5.003 4.350 0.000 0.000 0.293 137 T C -0.847 174.246 174.700 0.656 0.000 1.144 137 T CA -0.612 61.749 62.100 0.435 0.000 1.010 137 T CB 1.444 70.564 68.868 0.420 0.000 1.325 137 T HN 0.976 nan 8.240 nan 0.000 0.515 138 L N 1.196 122.707 121.223 0.480 0.000 2.439 138 L HA 0.541 4.881 4.340 0.000 0.000 0.269 138 L C -0.124 176.946 176.870 0.333 0.000 1.179 138 L CA 0.210 55.311 54.840 0.435 0.000 0.828 138 L CB 0.260 42.513 42.059 0.324 0.000 1.106 138 L HN 0.808 nan 8.230 nan 0.000 0.467 139 D N 1.174 121.737 120.400 0.272 0.000 2.313 139 D HA 0.348 4.988 4.640 0.000 0.000 0.247 139 D C 0.003 176.380 176.300 0.129 0.000 1.094 139 D CA 0.703 54.787 54.000 0.141 0.000 0.925 139 D CB 0.944 41.824 40.800 0.133 0.000 1.188 139 D HN 0.688 nan 8.370 nan 0.000 0.430 140 S N 0.290 116.033 115.700 0.070 0.000 3.706 140 S HA -0.041 4.429 4.470 0.000 0.000 0.363 140 S C 0.182 174.872 174.600 0.149 0.000 0.999 140 S CA 0.549 58.807 58.200 0.096 0.000 1.143 140 S CB -1.492 61.776 63.200 0.114 0.000 0.902 140 S HN 0.759 nan 8.310 nan 0.000 0.476 141 G N 0.517 109.386 108.800 0.114 0.000 2.782 141 G HA2 0.638 4.598 3.960 0.000 0.000 0.304 141 G HA3 0.638 4.598 3.960 0.000 0.000 0.304 141 G C 0.557 175.496 174.900 0.065 0.000 1.315 141 G CA 0.159 45.323 45.100 0.107 0.000 0.791 141 G HN 0.705 nan 8.290 nan 0.000 0.519 142 S N -1.086 114.629 115.700 0.027 0.000 2.402 142 S HA -0.088 4.382 4.470 0.000 0.000 0.229 142 S C 2.045 176.660 174.600 0.025 0.000 1.021 142 S CA 2.315 60.524 58.200 0.016 0.000 0.974 142 S CB -0.572 62.614 63.200 -0.023 0.000 0.800 142 S HN 0.493 nan 8.310 nan 0.000 0.484 143 T N 2.193 116.762 114.554 0.025 0.000 2.737 143 T HA -0.025 4.325 4.350 0.000 0.000 0.265 143 T C 1.770 176.629 174.700 0.265 0.000 1.038 143 T CA 1.562 63.718 62.100 0.093 0.000 1.144 143 T CB -0.293 68.619 68.868 0.075 0.000 0.866 143 T HN 0.522 nan 8.240 nan 0.000 0.434 144 K N 0.899 121.432 120.400 0.222 0.000 2.057 144 K HA -0.147 4.173 4.320 0.000 0.000 0.207 144 K C 2.371 178.980 176.600 0.014 0.000 1.049 144 K CA 1.533 57.959 56.287 0.232 0.000 0.931 144 K CB -0.063 32.496 32.500 0.098 0.000 0.714 144 K HN 0.401 nan 8.250 nan 0.000 0.440 145 E N -0.277 119.908 120.200 -0.026 0.000 2.110 145 E HA -0.220 4.130 4.350 0.000 0.000 0.193 145 E C 1.781 178.281 176.600 -0.167 0.000 0.988 145 E CA 1.144 57.468 56.400 -0.127 0.000 0.804 145 E CB -0.231 29.440 29.700 -0.048 0.000 0.745 145 E HN 0.372 nan 8.360 nan 0.000 0.458 146 F N 0.030 119.841 119.950 -0.232 0.000 2.126 146 F HA -0.199 4.328 4.527 0.000 0.000 0.299 146 F C 1.536 177.058 175.800 -0.463 0.000 1.096 146 F CA 1.563 59.347 58.000 -0.360 0.000 1.255 146 F CB -0.260 38.461 39.000 -0.466 0.000 0.997 146 F HN 0.037 nan 8.300 nan 0.000 0.479 147 F N 0.383 120.242 119.950 -0.152 0.000 2.206 147 F HA -0.004 4.523 4.527 0.000 0.000 0.298 147 F C 2.648 178.017 175.800 -0.718 0.000 1.090 147 F CA 1.505 59.378 58.000 -0.212 0.000 1.323 147 F CB -0.799 38.342 39.000 0.234 0.000 1.028 147 F HN -0.141 nan 8.300 nan 0.000 0.492 148 R N 0.279 120.106 120.500 -1.121 0.000 2.120 148 R HA -0.081 4.259 4.340 0.000 0.000 0.234 148 R C 1.899 177.739 176.300 -0.767 0.000 1.123 148 R CA 1.188 56.261 56.100 -1.713 0.000 0.975 148 R CB 0.050 29.593 30.300 -1.261 0.000 0.866 148 R HN 0.014 nan 8.270 nan 0.000 0.446 149 R N -0.088 120.102 120.500 -0.517 0.000 2.290 149 R HA 0.138 4.479 4.340 0.000 0.000 0.197 149 R C 0.554 176.671 176.300 -0.304 0.000 0.913 149 R CA 0.107 56.009 56.100 -0.330 0.000 1.040 149 R CB 0.167 30.311 30.300 -0.260 0.000 0.992 149 R HN 0.034 nan 8.270 nan 0.000 0.500 150 S N 1.240 116.697 115.700 -0.404 0.000 2.549 150 S HA 0.221 4.692 4.470 0.000 0.000 0.283 150 S C 1.016 175.545 174.600 -0.119 0.000 1.320 150 S CA 0.522 58.522 58.200 -0.333 0.000 1.058 150 S CB 0.942 63.879 63.200 -0.439 0.000 0.882 150 S HN 0.404 nan 8.310 nan 0.000 0.498 151 K N 4.217 124.566 120.400 -0.085 0.000 2.374 151 K HA 0.395 4.715 4.320 0.000 0.000 0.202 151 K C 0.427 177.010 176.600 -0.028 0.000 1.040 151 K CA -0.032 56.234 56.287 -0.034 0.000 1.085 151 K CB -0.374 32.103 32.500 -0.038 0.000 0.873 151 K HN 0.804 nan 8.250 nan 0.000 0.539 152 I N 1.481 122.028 120.570 -0.039 0.000 2.533 152 I HA 0.151 4.321 4.170 0.000 0.000 0.284 152 I C 2.017 178.060 176.117 -0.124 0.000 1.109 152 I CA -0.302 60.926 61.300 -0.120 0.000 1.412 152 I CB 1.478 39.338 38.000 -0.234 0.000 1.396 152 I HN 0.340 nan 8.210 nan 0.000 0.543 153 A N 6.505 129.253 122.820 -0.118 0.000 1.894 153 A HA -0.199 4.121 4.320 0.000 0.000 0.220 153 A C 2.172 179.732 177.584 -0.040 0.000 1.237 153 A CA 2.377 54.377 52.037 -0.063 0.000 0.660 153 A CB -0.881 18.081 19.000 -0.064 0.000 0.835 153 A HN 0.629 nan 8.150 nan 0.000 0.461 154 V N -0.973 118.851 119.914 -0.151 0.000 2.295 154 V HA -0.237 3.883 4.120 0.000 0.000 0.246 154 V C 2.403 178.621 176.094 0.207 0.000 1.049 154 V CA 2.166 64.436 62.300 -0.050 0.000 1.024 154 V CB -1.039 30.689 31.823 -0.158 0.000 0.648 154 V HN 0.551 nan 8.190 nan 0.000 0.447 155 F N 0.430 120.511 119.950 0.219 0.000 2.171 155 F HA -0.136 4.391 4.527 0.000 0.000 0.300 155 F C 2.427 178.458 175.800 0.384 0.000 1.090 155 F CA 1.239 59.456 58.000 0.360 0.000 1.293 155 F CB -1.132 37.940 39.000 0.120 0.000 1.013 155 F HN 0.285 nan 8.300 nan 0.000 0.486 156 D N 0.959 121.589 120.400 0.384 0.000 2.117 156 D HA -0.171 4.469 4.640 0.000 0.000 0.198 156 D C 2.341 178.852 176.300 0.351 0.000 0.982 156 D CA 1.983 56.182 54.000 0.331 0.000 0.828 156 D CB 0.153 41.063 40.800 0.184 0.000 0.967 156 D HN 0.290 nan 8.370 nan 0.000 0.464 157 K N 0.663 121.229 120.400 0.276 0.000 2.057 157 K HA -0.084 4.236 4.320 0.000 0.000 0.207 157 K C 2.334 179.130 176.600 0.326 0.000 1.049 157 K CA 1.545 57.977 56.287 0.240 0.000 0.931 157 K CB -0.954 31.646 32.500 0.167 0.000 0.714 157 K HN 0.271 nan 8.250 nan 0.000 0.440 158 M N -1.275 118.581 119.600 0.427 0.000 2.117 158 M HA -0.060 4.420 4.480 0.000 0.000 0.262 158 M C 2.351 178.944 176.300 0.490 0.000 1.065 158 M CA 1.759 57.372 55.300 0.521 0.000 1.114 158 M CB -0.198 32.707 32.600 0.509 0.000 1.361 158 M HN 0.678 nan 8.290 nan 0.000 0.408 159 W N 1.046 122.543 121.300 0.328 0.000 2.358 159 W HA -0.191 4.469 4.660 0.000 0.000 0.303 159 W C 1.675 178.298 176.519 0.174 0.000 1.208 159 W CA 1.738 59.239 57.345 0.260 0.000 1.274 159 W CB -0.318 29.320 29.460 0.296 0.000 1.138 159 W HN 0.162 nan 8.180 nan 0.000 0.515 160 T N 0.419 115.053 114.554 0.133 0.000 2.720 160 T HA -0.323 4.027 4.350 0.000 0.000 0.268 160 T C 1.317 175.954 174.700 -0.105 0.000 1.037 160 T CA 2.115 64.194 62.100 -0.035 0.000 1.144 160 T CB -0.885 68.042 68.868 0.098 0.000 0.864 160 T HN 0.412 nan 8.240 nan 0.000 0.444 161 Y N 1.394 121.637 120.300 -0.094 0.000 2.153 161 Y HA -0.006 4.544 4.550 0.000 0.000 0.289 161 Y C 2.307 178.035 175.900 -0.285 0.000 1.127 161 Y CA 1.163 59.167 58.100 -0.160 0.000 1.131 161 Y CB -0.480 37.905 38.460 -0.124 0.000 0.995 161 Y HN 0.076 nan 8.280 nan 0.000 0.505 162 M N 0.800 120.008 119.600 -0.654 0.000 2.108 162 M HA -0.224 4.256 4.480 0.000 0.000 0.261 162 M C 2.351 178.264 176.300 -0.644 0.000 1.066 162 M CA 2.399 57.224 55.300 -0.792 0.000 1.107 162 M CB -0.460 31.954 32.600 -0.310 0.000 1.356 162 M HN 0.389 nan 8.290 nan 0.000 0.406 163 R N 0.309 120.351 120.500 -0.763 0.000 2.152 163 R HA -0.087 4.254 4.340 0.000 0.000 0.232 163 R C 1.452 177.531 176.300 -0.369 0.000 1.117 163 R CA 1.854 57.528 56.100 -0.710 0.000 0.981 163 R CB -0.558 29.019 30.300 -1.206 0.000 0.870 163 R HN 0.389 nan 8.270 nan 0.000 0.451 164 S N -0.916 114.552 115.700 -0.386 0.000 2.629 164 S HA 0.463 4.933 4.470 0.000 0.000 0.236 164 S C 0.492 174.920 174.600 -0.286 0.000 1.010 164 S CA -0.371 57.672 58.200 -0.262 0.000 0.981 164 S CB 0.801 63.883 63.200 -0.197 0.000 0.919 164 S HN 0.431 nan 8.310 nan 0.000 0.514 165 A N 2.066 124.612 122.820 -0.458 0.000 2.477 165 A HA 0.532 4.852 4.320 0.000 0.000 0.246 165 A C 0.168 177.598 177.584 -0.257 0.000 1.078 165 A CA 0.064 51.827 52.037 -0.455 0.000 0.770 165 A CB 0.209 18.716 19.000 -0.821 0.000 1.011 165 A HN 0.368 nan 8.150 nan 0.000 0.494 166 E N 2.606 122.710 120.200 -0.161 0.000 2.224 166 E HA 0.460 4.810 4.350 0.000 0.000 0.265 166 E C -2.174 174.383 176.600 -0.072 0.000 0.878 166 E CA -1.368 54.972 56.400 -0.101 0.000 0.759 166 E CB 1.360 31.017 29.700 -0.070 0.000 1.164 166 E HN 0.729 nan 8.360 nan 0.000 0.414 167 P HA 0.113 nan 4.420 nan 0.000 0.274 167 P C 0.078 177.315 177.300 -0.105 0.000 1.256 167 P CA -0.497 62.560 63.100 -0.071 0.000 0.795 167 P CB 0.651 32.315 31.700 -0.060 0.000 1.038 168 S N -0.461 115.191 115.700 -0.080 0.000 2.593 168 S HA -0.001 4.469 4.470 0.000 0.000 0.300 168 S C 1.219 175.717 174.600 -0.171 0.000 1.267 168 S CA -0.251 57.897 58.200 -0.087 0.000 1.065 168 S CB -0.278 62.952 63.200 0.049 0.000 0.807 168 S HN 0.339 nan 8.310 nan 0.000 0.499 169 V N 3.684 123.364 119.914 -0.390 0.000 3.649 169 V HA 0.386 4.506 4.120 0.000 0.000 0.275 169 V C 0.217 176.126 176.094 -0.310 0.000 1.281 169 V CA -0.047 62.054 62.300 -0.332 0.000 1.143 169 V CB -1.218 30.335 31.823 -0.450 0.000 0.892 169 V HN 0.613 nan 8.190 nan 0.000 0.441 170 F N 1.539 121.550 119.950 0.101 0.000 2.371 170 F HA 0.702 5.229 4.527 0.000 0.000 0.329 170 F C 0.324 176.191 175.800 0.112 0.000 1.107 170 F CA -0.767 57.325 58.000 0.153 0.000 1.137 170 F CB 1.490 40.567 39.000 0.127 0.000 1.214 170 F HN 0.030 nan 8.300 nan 0.000 0.536 171 V N 0.256 120.377 119.914 0.346 0.000 3.001 171 V HA 0.603 4.723 4.120 0.000 0.000 0.314 171 V C 0.413 176.622 176.094 0.192 0.000 1.099 171 V CA -1.142 61.265 62.300 0.179 0.000 0.989 171 V CB 2.063 33.920 31.823 0.058 0.000 1.040 171 V HN 0.718 nan 8.190 nan 0.000 0.434 172 R N 0.879 121.452 120.500 0.121 0.000 2.093 172 R HA 0.204 4.544 4.340 0.000 0.000 0.224 172 R C 0.888 177.272 176.300 0.140 0.000 1.101 172 R CA 1.425 57.596 56.100 0.119 0.000 0.979 172 R CB -0.089 30.257 30.300 0.076 0.000 0.877 172 R HN 1.035 nan 8.270 nan 0.000 0.441 173 T N -5.239 109.391 114.554 0.127 0.000 2.883 173 T HA 0.238 4.588 4.350 0.000 0.000 0.296 173 T C 0.806 175.601 174.700 0.158 0.000 1.117 173 T CA -0.843 61.349 62.100 0.152 0.000 1.006 173 T CB 1.868 70.797 68.868 0.102 0.000 1.191 173 T HN -0.162 nan 8.240 nan 0.000 0.508 174 T N 1.151 115.836 114.554 0.219 0.000 2.746 174 T HA -0.032 4.318 4.350 0.000 0.000 0.267 174 T C 2.375 177.138 174.700 0.104 0.000 1.039 174 T CA 1.648 63.896 62.100 0.247 0.000 1.142 174 T CB -0.823 68.226 68.868 0.302 0.000 0.866 174 T HN 0.845 nan 8.240 nan 0.000 0.444 175 A N 1.288 124.162 122.820 0.090 0.000 1.940 175 A HA -0.168 4.152 4.320 0.000 0.000 0.219 175 A C 2.198 179.773 177.584 -0.014 0.000 1.176 175 A CA 1.945 54.011 52.037 0.050 0.000 0.631 175 A CB -0.591 18.442 19.000 0.056 0.000 0.814 175 A HN 0.615 nan 8.150 nan 0.000 0.446 176 E N -0.707 119.472 120.200 -0.035 0.000 2.106 176 E HA -0.092 4.258 4.350 0.000 0.000 0.192 176 E C 2.062 178.544 176.600 -0.197 0.000 0.984 176 E CA 0.920 57.271 56.400 -0.082 0.000 0.806 176 E CB -0.364 29.308 29.700 -0.047 0.000 0.750 176 E HN 0.531 nan 8.360 nan 0.000 0.458 177 G N 0.343 108.921 108.800 -0.370 0.000 2.402 177 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 177 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 177 G C 1.638 176.271 174.900 -0.444 0.000 1.162 177 G CA 0.841 45.444 45.100 -0.829 0.000 0.777 177 G HN 0.207 nan 8.290 nan 0.000 0.539 178 V N 1.688 121.466 119.914 -0.227 0.000 2.295 178 V HA -0.146 3.974 4.120 0.000 0.000 0.246 178 V C 3.348 179.445 176.094 0.005 0.000 1.049 178 V CA 2.079 64.378 62.300 -0.002 0.000 1.024 178 V CB -0.953 30.912 31.823 0.069 0.000 0.648 178 V HN 0.460 nan 8.190 nan 0.000 0.447 179 A N -0.230 122.572 122.820 -0.029 0.000 1.972 179 A HA -0.264 4.056 4.320 0.000 0.000 0.219 179 A C 2.400 179.962 177.584 -0.037 0.000 1.169 179 A CA 2.088 54.111 52.037 -0.022 0.000 0.635 179 A CB -0.579 18.403 19.000 -0.030 0.000 0.810 179 A HN 0.499 nan 8.150 nan 0.000 0.446 180 R N -0.556 119.891 120.500 -0.089 0.000 2.092 180 R HA -0.065 4.275 4.340 0.000 0.000 0.231 180 R C 1.900 178.219 176.300 0.031 0.000 1.119 180 R CA 1.552 57.562 56.100 -0.150 0.000 0.970 180 R CB -0.316 29.722 30.300 -0.438 0.000 0.864 180 R HN 0.312 nan 8.270 nan 0.000 0.440 181 V N 0.963 120.987 119.914 0.184 0.000 2.307 181 V HA -0.220 3.900 4.120 0.000 0.000 0.245 181 V C 2.319 178.492 176.094 0.130 0.000 1.045 181 V CA 1.888 64.341 62.300 0.255 0.000 1.024 181 V CB -0.468 31.493 31.823 0.230 0.000 0.651 181 V HN 0.374 nan 8.190 nan 0.000 0.449 182 R N 0.424 120.973 120.500 0.082 0.000 2.120 182 R HA -0.114 4.226 4.340 0.000 0.000 0.234 182 R C 2.330 178.652 176.300 0.038 0.000 1.123 182 R CA 1.704 57.836 56.100 0.053 0.000 0.975 182 R CB -0.331 29.992 30.300 0.038 0.000 0.866 182 R HN 0.571 nan 8.270 nan 0.000 0.446 183 K N 0.109 120.524 120.400 0.026 0.000 2.367 183 K HA 0.137 4.458 4.320 0.000 0.000 0.194 183 K C 1.523 178.135 176.600 0.019 0.000 1.027 183 K CA 0.552 56.846 56.287 0.012 0.000 1.075 183 K CB 0.288 32.782 32.500 -0.009 0.000 0.845 183 K HN 0.019 nan 8.250 nan 0.000 0.529 184 S N 0.723 116.449 115.700 0.043 0.000 2.593 184 S HA 0.122 4.592 4.470 0.000 0.000 0.217 184 S C 0.079 174.716 174.600 0.062 0.000 0.966 184 S CA 0.091 58.326 58.200 0.058 0.000 0.914 184 S CB -0.146 63.120 63.200 0.111 0.000 0.776 184 S HN 0.623 nan 8.310 nan 0.000 0.523 185 K N 0.157 120.588 120.400 0.052 0.000 3.069 185 K HA -0.217 4.103 4.320 0.000 0.000 0.267 185 K C 0.774 177.404 176.600 0.051 0.000 1.082 185 K CA 0.315 56.629 56.287 0.044 0.000 0.782 185 K CB -2.024 30.495 32.500 0.033 0.000 1.230 185 K HN 0.571 nan 8.250 nan 0.000 0.488 186 G N -0.264 108.577 108.800 0.067 0.000 2.176 186 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 186 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 186 G C 0.571 175.516 174.900 0.076 0.000 0.979 186 G CA 0.463 45.603 45.100 0.066 0.000 0.641 186 G HN 0.195 nan 8.290 nan 0.000 0.530 187 K N -0.782 119.677 120.400 0.098 0.000 2.444 187 K HA 0.266 4.586 4.320 0.000 0.000 0.193 187 K C -0.003 176.711 176.600 0.190 0.000 1.024 187 K CA -0.010 56.343 56.287 0.111 0.000 1.077 187 K CB 0.276 32.830 32.500 0.089 0.000 0.833 187 K HN 0.593 nan 8.250 nan 0.000 0.517 188 Y N 0.106 120.442 120.300 0.060 0.000 2.421 188 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 188 Y C -1.469 174.499 175.900 0.114 0.000 0.996 188 Y CA -1.323 56.828 58.100 0.086 0.000 1.046 188 Y CB 1.620 40.115 38.460 0.058 0.000 1.226 188 Y HN -0.034 nan 8.280 nan 0.000 0.445 189 A N 4.871 127.427 122.820 -0.439 0.000 2.374 189 A HA 0.663 4.983 4.320 0.000 0.000 0.317 189 A C -2.460 174.857 177.584 -0.445 0.000 1.094 189 A CA -0.586 51.297 52.037 -0.256 0.000 0.765 189 A CB 0.978 19.903 19.000 -0.125 0.000 1.268 189 A HN 0.689 nan 8.150 nan 0.000 0.438 190 Y N 1.713 121.861 120.300 -0.252 0.000 2.364 190 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 190 Y C -1.022 174.875 175.900 -0.005 0.000 0.975 190 Y CA -1.278 56.756 58.100 -0.110 0.000 1.089 190 Y CB 1.423 39.951 38.460 0.112 0.000 1.192 190 Y HN 0.554 nan 8.280 nan 0.000 0.454 191 L N 8.246 129.239 121.223 -0.382 0.000 2.255 191 L HA 0.556 4.896 4.340 0.000 0.000 0.289 191 L C -0.595 175.953 176.870 -0.536 0.000 1.046 191 L CA -0.398 54.264 54.840 -0.297 0.000 0.816 191 L CB 0.381 42.397 42.059 -0.071 0.000 1.197 191 L HN 0.653 nan 8.230 nan 0.000 0.427 192 L N -0.150 120.850 121.223 -0.373 0.000 2.491 192 L HA 0.637 4.977 4.340 0.000 0.000 0.254 192 L C -0.842 175.960 176.870 -0.115 0.000 1.048 192 L CA -1.099 53.570 54.840 -0.286 0.000 0.855 192 L CB 1.885 43.779 42.059 -0.275 0.000 1.466 192 L HN 0.326 nan 8.230 nan 0.000 0.409 193 E N 0.637 120.806 120.200 -0.053 0.000 2.392 193 E HA 0.079 4.429 4.350 0.000 0.000 0.264 193 E C 0.931 177.553 176.600 0.037 0.000 1.024 193 E CA 0.458 56.839 56.400 -0.031 0.000 0.903 193 E CB 1.331 31.036 29.700 0.008 0.000 0.963 193 E HN 0.765 nan 8.360 nan 0.000 0.432 194 S N 1.820 117.514 115.700 -0.011 0.000 2.380 194 S HA -0.296 4.174 4.470 0.000 0.000 0.229 194 S C 1.973 176.655 174.600 0.137 0.000 1.043 194 S CA 2.016 60.235 58.200 0.033 0.000 1.038 194 S CB -0.989 62.191 63.200 -0.033 0.000 0.872 194 S HN 0.746 nan 8.310 nan 0.000 0.456 195 T N 0.487 115.135 114.554 0.157 0.000 2.684 195 T HA -0.070 4.280 4.350 0.000 0.000 0.267 195 T C 1.897 176.957 174.700 0.600 0.000 1.036 195 T CA 1.572 63.881 62.100 0.349 0.000 1.148 195 T CB -0.535 68.580 68.868 0.412 0.000 0.863 195 T HN 0.230 nan 8.240 nan 0.000 0.436 196 M N 1.789 121.658 119.600 0.448 0.000 2.132 196 M HA 0.052 4.532 4.480 0.000 0.000 0.263 196 M C 2.377 178.890 176.300 0.355 0.000 1.065 196 M CA 1.119 56.660 55.300 0.402 0.000 1.122 196 M CB -1.657 31.137 32.600 0.324 0.000 1.365 196 M HN 0.296 nan 8.290 nan 0.000 0.411 197 N N 0.923 119.786 118.700 0.272 0.000 2.069 197 N HA -0.170 4.570 4.740 0.000 0.000 0.191 197 N C 1.532 177.183 175.510 0.235 0.000 1.031 197 N CA 1.569 54.749 53.050 0.216 0.000 0.852 197 N CB -0.075 38.497 38.487 0.142 0.000 1.018 197 N HN 0.441 nan 8.380 nan 0.000 0.423 198 E N -1.295 119.084 120.200 0.298 0.000 2.150 198 E HA -0.192 4.158 4.350 0.000 0.000 0.193 198 E C 1.617 178.452 176.600 0.392 0.000 0.985 198 E CA 0.746 57.351 56.400 0.342 0.000 0.814 198 E CB -0.192 29.743 29.700 0.392 0.000 0.752 198 E HN 0.455 nan 8.360 nan 0.000 0.466 199 Y N 1.414 121.885 120.300 0.286 0.000 2.133 199 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 199 Y C 1.958 177.848 175.900 -0.017 0.000 1.134 199 Y CA 1.325 59.392 58.100 -0.054 0.000 1.133 199 Y CB -0.106 38.123 38.460 -0.385 0.000 0.987 199 Y HN -0.051 nan 8.280 nan 0.000 0.502 200 I N 0.926 121.507 120.570 0.018 0.000 2.264 200 I HA -0.300 3.870 4.170 0.000 0.000 0.248 200 I C 2.377 178.457 176.117 -0.062 0.000 1.111 200 I CA 1.887 63.156 61.300 -0.052 0.000 1.382 200 I CB -1.491 36.576 38.000 0.111 0.000 1.060 200 I HN 0.433 nan 8.210 nan 0.000 0.418 201 E N 0.619 120.831 120.200 0.020 0.000 2.267 201 E HA -0.223 4.127 4.350 0.000 0.000 0.197 201 E C 1.326 177.924 176.600 -0.004 0.000 0.998 201 E CA 0.932 57.353 56.400 0.034 0.000 0.830 201 E CB 0.234 29.986 29.700 0.087 0.000 0.751 201 E HN 0.439 nan 8.360 nan 0.000 0.491 202 Q N 0.301 120.061 119.800 -0.067 0.000 2.204 202 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 202 Q C -0.430 175.464 176.000 -0.176 0.000 0.861 202 Q CA 0.113 55.869 55.803 -0.078 0.000 0.971 202 Q CB 0.767 29.494 28.738 -0.018 0.000 1.095 202 Q HN 0.039 nan 8.270 nan 0.000 0.486 203 R N 0.619 120.993 120.500 -0.210 0.000 2.589 203 R HA 0.422 4.762 4.340 0.000 0.000 0.293 203 R C 0.039 176.283 176.300 -0.093 0.000 0.963 203 R CA -0.694 55.283 56.100 -0.204 0.000 0.905 203 R CB 1.299 31.430 30.300 -0.282 0.000 1.144 203 R HN -0.054 nan 8.270 nan 0.000 0.459 204 K N 2.659 123.022 120.400 -0.063 0.000 2.380 204 K HA 0.067 4.388 4.320 0.000 0.000 0.267 204 K C -1.364 175.225 176.600 -0.019 0.000 0.990 204 K CA -0.886 55.383 56.287 -0.029 0.000 0.946 204 K CB 0.440 32.929 32.500 -0.018 0.000 0.937 204 K HN 0.328 nan 8.250 nan 0.000 0.491 205 P HA 0.081 nan 4.420 nan 0.000 0.253 205 P C -0.757 176.543 177.300 0.001 0.000 1.508 205 P CA -0.052 63.047 63.100 -0.001 0.000 0.883 205 P CB -0.501 31.202 31.700 0.006 0.000 1.519 206 c N 0.873 119.470 118.600 -0.005 0.000 4.235 206 c HA -0.128 4.442 4.570 0.000 0.000 0.301 206 c C 1.163 175.261 174.090 0.012 0.000 1.409 206 c CA 0.976 57.305 56.329 0.000 0.000 2.024 206 c CB -3.159 39.351 42.510 0.001 0.000 1.286 206 c HN 0.518 nan 8.230 nan 0.000 0.746 207 D N -0.395 120.016 120.400 0.018 0.000 2.395 207 D HA 0.162 4.802 4.640 0.000 0.000 0.213 207 D C 0.601 176.924 176.300 0.037 0.000 1.110 207 D CA 0.803 54.819 54.000 0.026 0.000 0.835 207 D CB 0.021 40.837 40.800 0.026 0.000 0.965 207 D HN 0.705 nan 8.370 nan 0.000 0.505 208 T N -3.008 111.571 114.554 0.041 0.000 2.940 208 T HA 0.745 5.095 4.350 0.000 0.000 0.288 208 T C -0.245 174.487 174.700 0.054 0.000 1.045 208 T CA -0.908 61.226 62.100 0.057 0.000 1.018 208 T CB 2.377 71.291 68.868 0.077 0.000 1.151 208 T HN 0.018 nan 8.240 nan 0.000 0.529 209 M N 0.993 120.629 119.600 0.060 0.000 2.413 209 M HA 0.403 4.883 4.480 0.000 0.000 0.287 209 M C -1.367 174.968 176.300 0.057 0.000 1.186 209 M CA -0.791 54.542 55.300 0.054 0.000 0.927 209 M CB 2.941 35.565 32.600 0.040 0.000 1.715 209 M HN 0.870 nan 8.290 nan 0.000 0.478 210 K N 2.811 123.246 120.400 0.059 0.000 2.234 210 K HA 0.633 4.953 4.320 0.000 0.000 0.282 210 K C -1.218 175.401 176.600 0.032 0.000 1.039 210 K CA -0.557 55.761 56.287 0.052 0.000 0.928 210 K CB 0.872 33.410 32.500 0.062 0.000 1.039 210 K HN 0.487 nan 8.250 nan 0.000 0.470 211 V N 1.009 120.935 119.914 0.019 0.000 2.680 211 V HA 0.902 5.022 4.120 0.000 0.000 0.309 211 V C 0.261 176.358 176.094 0.005 0.000 1.052 211 V CA 0.039 62.345 62.300 0.010 0.000 0.908 211 V CB 0.625 32.450 31.823 0.004 0.000 1.001 211 V HN 1.113 nan 8.190 nan 0.000 0.431 212 G N 2.273 111.076 108.800 0.005 0.000 2.782 212 G HA2 0.342 4.302 3.960 0.000 0.000 0.228 212 G HA3 0.342 4.302 3.960 0.000 0.000 0.228 212 G C 0.168 175.070 174.900 0.004 0.000 1.372 212 G CA -0.022 45.081 45.100 0.006 0.000 0.862 212 G HN 2.044 nan 8.290 nan 0.000 0.547 213 G N -0.707 108.097 108.800 0.006 0.000 2.531 213 G HA2 0.564 4.524 3.960 0.000 0.000 0.313 213 G HA3 0.564 4.524 3.960 0.000 0.000 0.313 213 G C -0.012 174.880 174.900 -0.014 0.000 1.238 213 G CA -0.237 44.861 45.100 -0.004 0.000 0.994 213 G HN 0.836 nan 8.290 nan 0.000 0.493 214 N N -0.278 118.399 118.700 -0.038 0.000 2.508 214 N HA 0.103 4.843 4.740 0.000 0.000 0.264 214 N C 1.501 176.966 175.510 -0.075 0.000 1.216 214 N CA -0.372 52.630 53.050 -0.081 0.000 0.943 214 N CB 1.511 39.932 38.487 -0.111 0.000 1.113 214 N HN 0.300 nan 8.380 nan 0.000 0.447 215 L N -0.149 120.981 121.223 -0.154 0.000 2.313 215 L HA 0.004 4.344 4.340 0.000 0.000 0.214 215 L C 0.249 177.007 176.870 -0.185 0.000 1.119 215 L CA 0.783 55.532 54.840 -0.152 0.000 0.809 215 L CB -0.432 41.346 42.059 -0.468 0.000 0.933 215 L HN 0.626 nan 8.230 nan 0.000 0.449 216 D N -2.599 117.625 120.400 -0.293 0.000 2.759 216 D HA 0.305 4.945 4.640 0.000 0.000 0.321 216 D C -0.930 175.250 176.300 -0.200 0.000 1.267 216 D CA -0.565 53.299 54.000 -0.226 0.000 0.933 216 D CB 1.414 41.996 40.800 -0.362 0.000 1.431 216 D HN -0.288 nan 8.370 nan 0.000 0.504 217 S N -0.917 114.686 115.700 -0.161 0.000 2.672 217 S HA 0.688 5.158 4.470 0.000 0.000 0.291 217 S C -0.691 173.804 174.600 -0.175 0.000 1.145 217 S CA -0.918 57.185 58.200 -0.161 0.000 1.013 217 S CB 1.285 64.416 63.200 -0.114 0.000 1.017 217 S HN 0.685 nan 8.310 nan 0.000 0.487 218 K N 0.956 121.221 120.400 -0.224 0.000 2.395 218 K HA 0.838 5.158 4.320 0.000 0.000 0.272 218 K C -0.620 175.791 176.600 -0.314 0.000 0.984 218 K CA -1.209 54.935 56.287 -0.239 0.000 0.816 218 K CB 0.888 33.249 32.500 -0.232 0.000 1.504 218 K HN 0.645 nan 8.250 nan 0.000 0.375 219 G N -0.384 108.214 108.800 -0.337 0.000 2.695 219 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 219 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 219 G C -2.005 172.661 174.900 -0.390 0.000 1.410 219 G CA -0.596 44.246 45.100 -0.431 0.000 0.844 219 G HN 0.279 nan 8.290 nan 0.000 0.478 220 Y N -0.347 119.629 120.300 -0.540 0.000 2.334 220 Y HA 0.724 5.274 4.550 0.000 0.000 0.328 220 Y C 0.874 176.400 175.900 -0.624 0.000 1.130 220 Y CA -1.039 56.672 58.100 -0.648 0.000 1.163 220 Y CB 2.015 39.850 38.460 -1.042 0.000 1.207 220 Y HN 0.743 nan 8.280 nan 0.000 0.471 221 G N 2.035 110.850 108.800 0.025 0.000 2.619 221 G HA2 0.616 4.576 3.960 0.000 0.000 0.296 221 G HA3 0.616 4.576 3.960 0.000 0.000 0.296 221 G C -1.440 173.853 174.900 0.655 0.000 1.334 221 G CA -0.943 44.370 45.100 0.356 0.000 0.934 221 G HN 0.531 nan 8.290 nan 0.000 0.476 222 I N 1.380 122.277 120.570 0.546 0.000 2.416 222 I HA 0.425 4.595 4.170 0.000 0.000 0.288 222 I C 0.792 177.004 176.117 0.159 0.000 1.051 222 I CA -0.252 61.230 61.300 0.303 0.000 1.375 222 I CB 1.437 39.532 38.000 0.158 0.000 1.407 222 I HN 0.515 nan 8.210 nan 0.000 0.516 223 A N 5.095 127.901 122.820 -0.024 0.000 2.325 223 A HA 0.850 5.170 4.320 0.000 0.000 0.333 223 A C -0.114 177.326 177.584 -0.241 0.000 1.155 223 A CA -0.388 51.455 52.037 -0.325 0.000 0.814 223 A CB 1.110 19.728 19.000 -0.636 0.000 1.206 223 A HN 0.724 nan 8.150 nan 0.000 0.482 224 T N -0.331 114.061 114.554 -0.271 0.000 2.896 224 T HA 0.725 5.075 4.350 0.000 0.000 0.297 224 T C -3.216 171.344 174.700 -0.233 0.000 1.108 224 T CA -2.019 59.957 62.100 -0.206 0.000 1.004 224 T CB 1.494 70.276 68.868 -0.144 0.000 1.159 224 T HN 0.312 nan 8.240 nan 0.000 0.499 225 P HA 0.202 nan 4.420 nan 0.000 0.269 225 P C -0.288 176.910 177.300 -0.171 0.000 1.209 225 P CA -0.472 62.507 63.100 -0.201 0.000 0.776 225 P CB 0.374 31.977 31.700 -0.162 0.000 0.876 226 K N 1.898 122.194 120.400 -0.173 0.000 2.491 226 K HA 0.154 4.474 4.320 0.000 0.000 0.279 226 K C 1.223 177.766 176.600 -0.096 0.000 1.026 226 K CA 1.302 57.511 56.287 -0.130 0.000 1.070 226 K CB -0.632 31.794 32.500 -0.124 0.000 0.887 226 K HN 0.838 nan 8.250 nan 0.000 0.481 227 G N 2.063 110.817 108.800 -0.076 0.000 2.148 227 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 227 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 227 G C 0.117 174.981 174.900 -0.059 0.000 0.981 227 G CA 0.502 45.567 45.100 -0.058 0.000 0.670 227 G HN 0.644 nan 8.290 nan 0.000 0.528 228 S N 0.022 115.677 115.700 -0.074 0.000 2.572 228 S HA 0.488 4.958 4.470 0.000 0.000 0.279 228 S C 1.983 176.549 174.600 -0.057 0.000 1.341 228 S CA 0.883 59.038 58.200 -0.076 0.000 1.043 228 S CB 0.939 64.079 63.200 -0.100 0.000 0.887 228 S HN 1.509 nan 8.310 nan 0.000 0.516 229 S N 4.383 120.051 115.700 -0.054 0.000 2.481 229 S HA -0.043 4.427 4.470 0.000 0.000 0.231 229 S C 1.531 176.114 174.600 -0.028 0.000 0.996 229 S CA 0.319 58.498 58.200 -0.035 0.000 0.942 229 S CB -0.315 62.866 63.200 -0.031 0.000 0.768 229 S HN 0.603 nan 8.310 nan 0.000 0.520 230 L N 2.239 123.431 121.223 -0.052 0.000 2.270 230 L HA 0.310 4.650 4.340 0.000 0.000 0.210 230 L C 2.593 179.459 176.870 -0.006 0.000 1.104 230 L CA 0.941 55.760 54.840 -0.036 0.000 0.804 230 L CB -1.735 40.255 42.059 -0.115 0.000 0.937 230 L HN 0.427 nan 8.230 nan 0.000 0.450 231 G N 0.081 108.865 108.800 -0.026 0.000 2.649 231 G HA2 -0.474 3.487 3.960 0.000 0.000 0.220 231 G HA3 -0.474 3.487 3.960 0.000 0.000 0.220 231 G C 1.555 176.463 174.900 0.012 0.000 1.189 231 G CA 1.436 46.528 45.100 -0.014 0.000 0.777 231 G HN 0.464 nan 8.290 nan 0.000 0.602 232 N N 0.992 119.700 118.700 0.014 0.000 2.084 232 N HA 0.039 4.779 4.740 0.000 0.000 0.190 232 N C 2.407 177.938 175.510 0.036 0.000 1.030 232 N CA 1.940 55.004 53.050 0.023 0.000 0.849 232 N CB -0.462 38.036 38.487 0.018 0.000 1.012 232 N HN 0.313 nan 8.380 nan 0.000 0.423 233 A N -0.140 122.709 122.820 0.048 0.000 1.930 233 A HA -0.042 4.278 4.320 0.000 0.000 0.217 233 A C 2.402 180.029 177.584 0.072 0.000 1.175 233 A CA 1.455 53.531 52.037 0.066 0.000 0.627 233 A CB -0.837 18.218 19.000 0.092 0.000 0.815 233 A HN 0.190 nan 8.150 nan 0.000 0.443 234 V N 0.841 120.804 119.914 0.081 0.000 2.343 234 V HA -0.266 3.854 4.120 0.000 0.000 0.247 234 V C 2.455 178.584 176.094 0.058 0.000 1.051 234 V CA 2.335 64.684 62.300 0.081 0.000 1.036 234 V CB -1.082 30.789 31.823 0.080 0.000 0.654 234 V HN 0.762 nan 8.190 nan 0.000 0.451 235 N N 0.417 119.149 118.700 0.055 0.000 2.069 235 N HA -0.163 4.577 4.740 0.000 0.000 0.191 235 N C 1.666 177.199 175.510 0.038 0.000 1.031 235 N CA 1.803 54.886 53.050 0.055 0.000 0.852 235 N CB -0.330 38.187 38.487 0.049 0.000 1.018 235 N HN 0.442 nan 8.380 nan 0.000 0.423 236 L N -0.401 120.839 121.223 0.028 0.000 2.141 236 L HA -0.043 4.297 4.340 0.000 0.000 0.209 236 L C 2.430 179.292 176.870 -0.014 0.000 1.094 236 L CA 1.048 55.896 54.840 0.013 0.000 0.763 236 L CB -0.609 41.461 42.059 0.018 0.000 0.908 236 L HN 0.246 nan 8.230 nan 0.000 0.437 237 A N -0.142 122.666 122.820 -0.019 0.000 1.898 237 A HA -0.134 4.186 4.320 0.000 0.000 0.216 237 A C 2.357 179.872 177.584 -0.114 0.000 1.181 237 A CA 1.614 53.593 52.037 -0.096 0.000 0.620 237 A CB -0.778 18.191 19.000 -0.051 0.000 0.819 237 A HN 0.165 nan 8.150 nan 0.000 0.442 238 V N 0.231 120.129 119.914 -0.028 0.000 2.332 238 V HA -0.280 3.840 4.120 0.000 0.000 0.248 238 V C 2.576 178.676 176.094 0.010 0.000 1.055 238 V CA 2.033 64.341 62.300 0.014 0.000 1.038 238 V CB -0.779 31.107 31.823 0.105 0.000 0.651 238 V HN 0.575 nan 8.190 nan 0.000 0.450 239 L N -0.405 120.822 121.223 0.007 0.000 2.083 239 L HA -0.230 4.110 4.340 0.000 0.000 0.209 239 L C 2.587 179.444 176.870 -0.022 0.000 1.083 239 L CA 1.917 56.760 54.840 0.004 0.000 0.752 239 L CB -0.566 41.498 42.059 0.007 0.000 0.899 239 L HN 0.317 nan 8.230 nan 0.000 0.433 240 K N 0.470 120.833 120.400 -0.063 0.000 2.025 240 K HA -0.139 4.181 4.320 0.000 0.000 0.207 240 K C 2.171 178.705 176.600 -0.109 0.000 1.049 240 K CA 1.036 57.268 56.287 -0.092 0.000 0.933 240 K CB -0.017 32.393 32.500 -0.150 0.000 0.714 240 K HN 0.203 nan 8.250 nan 0.000 0.438 241 L N 1.150 122.282 121.223 -0.153 0.000 2.042 241 L HA -0.238 4.102 4.340 0.000 0.000 0.210 241 L C 2.394 179.251 176.870 -0.022 0.000 1.076 241 L CA 1.256 56.030 54.840 -0.110 0.000 0.749 241 L CB -0.669 41.323 42.059 -0.112 0.000 0.893 241 L HN 0.335 nan 8.230 nan 0.000 0.432 242 N N 0.486 119.189 118.700 0.006 0.000 2.084 242 N HA -0.201 4.539 4.740 0.000 0.000 0.190 242 N C 1.719 177.242 175.510 0.021 0.000 1.030 242 N CA 1.514 54.586 53.050 0.036 0.000 0.849 242 N CB 0.023 38.539 38.487 0.049 0.000 1.012 242 N HN 0.317 nan 8.380 nan 0.000 0.423 243 E N -0.402 119.801 120.200 0.006 0.000 2.268 243 E HA -0.089 4.261 4.350 0.000 0.000 0.195 243 E C 1.271 177.876 176.600 0.008 0.000 0.995 243 E CA 0.595 56.998 56.400 0.006 0.000 0.836 243 E CB 0.023 29.724 29.700 0.001 0.000 0.763 243 E HN 0.556 nan 8.360 nan 0.000 0.491 244 Q N -0.623 119.180 119.800 0.005 0.000 2.403 244 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 244 Q C 1.117 177.130 176.000 0.023 0.000 0.932 244 Q CA 0.641 56.453 55.803 0.014 0.000 0.945 244 Q CB 1.021 29.768 28.738 0.015 0.000 1.045 244 Q HN 0.390 nan 8.270 nan 0.000 0.511 245 G N 1.626 110.442 108.800 0.026 0.000 2.184 245 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 245 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 245 G C 0.660 175.589 174.900 0.049 0.000 0.975 245 G CA 0.565 45.688 45.100 0.038 0.000 0.642 245 G HN 0.415 nan 8.290 nan 0.000 0.536 246 L N 0.363 121.610 121.223 0.040 0.000 2.046 246 L HA 0.153 4.493 4.340 0.000 0.000 0.208 246 L C 2.817 179.723 176.870 0.061 0.000 1.077 246 L CA 2.436 57.300 54.840 0.040 0.000 0.747 246 L CB -0.260 41.809 42.059 0.017 0.000 0.896 246 L HN 0.398 nan 8.230 nan 0.000 0.432 247 L N -0.739 120.534 121.223 0.083 0.000 2.083 247 L HA -0.209 4.131 4.340 0.000 0.000 0.209 247 L C 2.195 179.195 176.870 0.216 0.000 1.083 247 L CA 1.167 56.107 54.840 0.168 0.000 0.752 247 L CB -0.916 41.273 42.059 0.217 0.000 0.899 247 L HN 0.303 nan 8.230 nan 0.000 0.433 248 D N 0.159 120.646 120.400 0.144 0.000 2.117 248 D HA -0.179 4.461 4.640 0.000 0.000 0.198 248 D C 2.138 178.530 176.300 0.154 0.000 0.982 248 D CA 1.095 55.174 54.000 0.132 0.000 0.828 248 D CB 0.004 40.856 40.800 0.086 0.000 0.967 248 D HN 0.194 nan 8.370 nan 0.000 0.464 249 K N 0.344 120.821 120.400 0.128 0.000 2.026 249 K HA -0.072 4.248 4.320 0.000 0.000 0.208 249 K C 2.220 178.919 176.600 0.165 0.000 1.048 249 K CA 0.723 57.081 56.287 0.118 0.000 0.929 249 K CB -0.085 32.462 32.500 0.079 0.000 0.713 249 K HN 0.092 nan 8.250 nan 0.000 0.439 250 L N 0.537 121.883 121.223 0.205 0.000 2.093 250 L HA -0.171 4.169 4.340 0.000 0.000 0.208 250 L C 2.494 179.735 176.870 0.619 0.000 1.085 250 L CA 1.092 56.132 54.840 0.333 0.000 0.755 250 L CB -0.387 41.704 42.059 0.053 0.000 0.904 250 L HN 0.158 nan 8.230 nan 0.000 0.435 251 K N 0.672 121.389 120.400 0.529 0.000 2.026 251 K HA -0.155 4.165 4.320 0.000 0.000 0.208 251 K C 1.897 178.698 176.600 0.336 0.000 1.048 251 K CA 1.482 57.978 56.287 0.348 0.000 0.929 251 K CB -0.093 32.434 32.500 0.045 0.000 0.713 251 K HN 0.183 nan 8.250 nan 0.000 0.439 252 N N 0.847 119.730 118.700 0.305 0.000 2.120 252 N HA -0.177 4.563 4.740 0.000 0.000 0.188 252 N C 1.560 177.196 175.510 0.210 0.000 1.024 252 N CA 1.275 54.526 53.050 0.336 0.000 0.852 252 N CB -0.226 38.427 38.487 0.276 0.000 1.003 252 N HN 0.348 nan 8.380 nan 0.000 0.424 253 K N -0.055 120.418 120.400 0.121 0.000 2.063 253 K HA -0.141 4.180 4.320 0.000 0.000 0.208 253 K C 1.437 177.878 176.600 -0.265 0.000 1.048 253 K CA 1.304 57.511 56.287 -0.134 0.000 0.928 253 K CB -0.136 32.191 32.500 -0.287 0.000 0.713 253 K HN 0.190 nan 8.250 nan 0.000 0.442 254 W N -1.115 120.319 121.300 0.223 0.000 2.942 254 W HA 0.113 4.773 4.660 0.000 0.000 0.263 254 W C 1.855 178.383 176.519 0.014 0.000 1.296 254 W CA -0.675 56.735 57.345 0.108 0.000 1.504 254 W CB 0.126 29.625 29.460 0.065 0.000 1.096 254 W HN 0.165 nan 8.180 nan 0.000 0.639 255 W N -1.833 119.443 121.300 -0.039 0.000 2.846 255 W HA -0.034 4.626 4.660 0.000 0.000 0.273 255 W C 1.615 177.902 176.519 -0.386 0.000 1.081 255 W CA 0.752 57.904 57.345 -0.321 0.000 1.692 255 W CB -0.835 28.014 29.460 -1.018 0.000 1.106 255 W HN -0.139 nan 8.180 nan 0.000 0.577 256 Y N 0.568 121.086 120.300 0.364 0.000 2.389 256 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 256 Y C 2.008 177.969 175.900 0.102 0.000 1.117 256 Y CA 0.496 58.712 58.100 0.192 0.000 1.195 256 Y CB -1.172 37.384 38.460 0.160 0.000 1.076 256 Y HN -0.181 nan 8.280 nan 0.000 0.548 257 D N 0.217 120.719 120.400 0.170 0.000 2.269 257 D HA -0.083 4.557 4.640 0.000 0.000 0.208 257 D C 1.559 177.869 176.300 0.017 0.000 0.963 257 D CA 0.907 54.947 54.000 0.067 0.000 0.864 257 D CB 0.004 40.806 40.800 0.004 0.000 0.936 257 D HN 0.215 nan 8.370 nan 0.000 0.505 258 K N 0.608 121.016 120.400 0.013 0.000 2.393 258 K HA 0.127 4.447 4.320 0.000 0.000 0.193 258 K C 1.079 177.679 176.600 0.000 0.000 1.026 258 K CA -0.096 56.189 56.287 -0.002 0.000 1.064 258 K CB 0.062 32.580 32.500 0.030 0.000 0.833 258 K HN -0.006 nan 8.250 nan 0.000 0.521 259 G N 1.977 110.792 108.800 0.024 0.000 2.224 259 G HA2 -0.131 3.829 3.960 0.000 0.000 0.239 259 G HA3 -0.131 3.829 3.960 0.000 0.000 0.239 259 G C 0.186 175.081 174.900 -0.008 0.000 1.240 259 G CA -0.050 45.054 45.100 0.007 0.000 0.896 259 G HN 0.250 nan 8.290 nan 0.000 0.496 260 E N 0.829 121.006 120.200 -0.039 0.000 2.501 260 E HA 0.118 4.468 4.350 0.000 0.000 0.201 260 E C 0.389 176.979 176.600 -0.016 0.000 1.016 260 E CA -0.300 56.083 56.400 -0.028 0.000 0.920 260 E CB 0.398 30.071 29.700 -0.045 0.000 1.023 260 E HN 0.436 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.596 118.600 -0.007 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.331 56.329 0.003 0.000 1.963 261 c CB 0.000 42.511 42.510 0.002 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568